---
_id: '52723'
abstract:
- lang: eng
text: Miller's rule is an empirical relation between the nonlinear and linear optical
coefficients that applies to a large class of materials but has only been rigorously
derived for the classical Lorentz model with a weak anharmonic perturbation. In
this work, we extend the proof and present a detailed derivation of Miller's rule
for an equivalent quantum-mechanical anharmonic oscillator. For this purpose,
the classical concept of velocity-dependent damping inherent to the Lorentz model
is replaced by an adiabatic switch-on of the external electric field, which allows
a unified treatment of the classical and quantum-mechanical systems using identical
potentials and fields. Although the dynamics of the resulting charge oscillations,
and hence the induced polarizations, deviate due to the finite zero-point motion
in the quantum-mechanical framework, we find that Miller's rule is nevertheless
identical in both cases up to terms of first order in the anharmonicity. With
a view to practical applications, especially in the context of ab initio calculations
for the optical response where adiabatically switched-on fields are widely assumed,
we demonstrate that a correct treatment of finite broadening parameters is essential
to avoid spurious errors that may falsely suggest a violation of Miller's rule,
and we illustrate this point by means of a numerical example.
article_type: original
author:
- first_name: Maximilian Tim
full_name: Meyer, Maximilian Tim
last_name: Meyer
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Meyer MT, Schindlmayr A. Derivation of Miller’s rule for the nonlinear optical
susceptibility of a quantum anharmonic oscillator. Journal of Physics B: Atomic,
Molecular and Optical Physics. doi:10.1088/1361-6455/ad369c'
apa: 'Meyer, M. T., & Schindlmayr, A. (n.d.). Derivation of Miller’s rule for
the nonlinear optical susceptibility of a quantum anharmonic oscillator. Journal
of Physics B: Atomic, Molecular and Optical Physics. https://doi.org/10.1088/1361-6455/ad369c'
bibtex: '@article{Meyer_Schindlmayr, title={Derivation of Miller’s rule for the
nonlinear optical susceptibility of a quantum anharmonic oscillator}, DOI={10.1088/1361-6455/ad369c},
journal={Journal of Physics B: Atomic, Molecular and Optical Physics}, publisher={IOP
Publishing}, author={Meyer, Maximilian Tim and Schindlmayr, Arno} }'
chicago: 'Meyer, Maximilian Tim, and Arno Schindlmayr. “Derivation of Miller’s Rule
for the Nonlinear Optical Susceptibility of a Quantum Anharmonic Oscillator.”
Journal of Physics B: Atomic, Molecular and Optical Physics, n.d. https://doi.org/10.1088/1361-6455/ad369c.'
ieee: 'M. T. Meyer and A. Schindlmayr, “Derivation of Miller’s rule for the nonlinear
optical susceptibility of a quantum anharmonic oscillator,” Journal of Physics
B: Atomic, Molecular and Optical Physics, doi: 10.1088/1361-6455/ad369c.'
mla: 'Meyer, Maximilian Tim, and Arno Schindlmayr. “Derivation of Miller’s Rule
for the Nonlinear Optical Susceptibility of a Quantum Anharmonic Oscillator.”
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing,
doi:10.1088/1361-6455/ad369c.'
short: 'M.T. Meyer, A. Schindlmayr, Journal of Physics B: Atomic, Molecular and
Optical Physics (n.d.).'
date_created: 2024-03-22T08:44:39Z
date_updated: 2024-03-22T08:47:41Z
department:
- _id: '296'
- _id: '230'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1088/1361-6455/ad369c
language:
- iso: eng
publication: 'Journal of Physics B: Atomic, Molecular and Optical Physics'
publication_identifier:
eissn:
- 1361-6455
issn:
- 0953-4075
publication_status: accepted
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Derivation of Miller's rule for the nonlinear optical susceptibility of a quantum
anharmonic oscillator
type: journal_article
user_id: '458'
year: '2024'
...
---
_id: '30288'
abstract:
- lang: eng
text: Lithium niobate (LiNbO3), a material frequently used in optical applications,
hosts different kinds of polarons that significantly affect many of its physical
properties. In this study, a variety of electron polarons, namely free, bound,
and bipolarons, are analyzed using first-principles calculations. We perform a
full structural optimization based on density-functional theory for selected intrinsic
defects with special attention to the role of symmetry-breaking distortions that
lower the total energy. The cations hosting the various polarons relax to a different
degree, with a larger relaxation corresponding to a larger gap between the defect
level and the conduction-band edge. The projected density of states reveals that
the polaron states are formerly empty Nb 4d states lowered into the band gap.
Optical absorption spectra are derived within the independent-particle approximation,
corrected by the GW approximation that yields a wider band gap and by including
excitonic effects within the Bethe-Salpeter equation. Comparing the calculated
spectra with the density of states, we find that the defect peak observed in the
optical absorption stems from transitions between the defect level and a continuum
of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity
and other experimentally measurable optical coefficients.
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons
in lithium niobate: Charge localization, lattice deformation, and optical response.
In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals.
MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1'
apa: 'Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr,
A. (2022). Electron polarons in lithium niobate: Charge localization, lattice
deformation, and optical response. In G. Corradi & L. Kovács (Eds.), New
Trends in Lithium Niobate: From Bulk to Nanocrystals (pp. 231–248). MDPI.
https://doi.org/10.3390/books978-3-0365-3339-1'
bibtex: '@inbook{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, place={Basel},
title={Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response}, DOI={10.3390/books978-3-0365-3339-1},
booktitle={New Trends in Lithium Niobate: From Bulk to Nanocrystals}, publisher={MDPI},
author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt,
Wolf Gero and Schindlmayr, Arno}, editor={Corradi, Gábor and Kovács, László},
year={2022}, pages={231–248} }'
chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt,
and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” In New Trends in Lithium Niobate:
From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48.
Basel: MDPI, 2022. https://doi.org/10.3390/books978-3-0365-3339-1.'
ieee: 'F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr,
“Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals,
G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.'
mla: 'Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate:
From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI,
2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.'
short: 'F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in:
G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals,
MDPI, Basel, 2022, pp. 231–248.'
date_created: 2022-03-13T15:28:47Z
date_updated: 2023-04-20T15:58:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '790'
doi: 10.3390/books978-3-0365-3339-1
editor:
- first_name: Gábor
full_name: Corradi, Gábor
last_name: Corradi
- first_name: László
full_name: Kovács, László
last_name: Kovács
language:
- iso: eng
page: 231-248
place: Basel
project:
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'New Trends in Lithium Niobate: From Bulk to Nanocrystals'
publication_identifier:
eisbn:
- 978-3-0365-3339-1
isbn:
- 978-3-0365-3340-7
publication_status: published
publisher: MDPI
quality_controlled: '1'
status: public
title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response'
type: book_chapter
user_id: '16199'
year: '2022'
...
---
_id: '26627'
abstract:
- lang: eng
text: Many-body perturbation theory based on density-functional theory calculations
is used to determine the quasiparticle band structures and the dielectric functions
of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium
titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found
to widen the transport band gaps of both materials considerably to 5.3 and 5.2
eV, respectively. At the same time, both materials are characterized by strong
exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the
Bethe-Salpeter equation based on the quasiparticle energies results in onsets
of the optical absorption within the range of the measured data.
article_number: '015002'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response
of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384'
apa: 'Neufeld, S., Schindlmayr, A., & Schmidt, W. G. (2022). Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials,
5(1), Article 015002. https://doi.org/10.1088/2515-7639/ac3384'
bibtex: '@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={10.1088/2515-7639/ac3384},
number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022}
}'
chicago: 'Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle
Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics:
Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.'
ieee: 'S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and
optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials,
vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.'
mla: 'Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4
and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP
Publishing, 2022, doi:10.1088/2515-7639/ac3384.'
short: 'S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials
5 (2022).'
date_created: 2021-10-20T13:00:04Z
date_updated: 2023-04-20T14:01:16Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ac3384
external_id:
isi:
- '000721060500001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-11-22T17:57:00Z
date_updated: 2021-11-22T17:57:00Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '27705'
file_name: Neufeld_2022_J._Phys._Mater._5_015002.pdf
file_size: 2687065
relation: main_file
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
file_date_updated: 2021-11-22T17:57:00Z
funded_apc: '1'
has_accepted_license: '1'
intvolume: ' 5'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
type: journal_article
user_id: '16199'
volume: 5
year: '2022'
...
---
_id: '29808'
abstract:
- lang: ger
text: Dieses Format eignet sich, um zu prüfen, inwieweit Studierende Computersimulationen
und eigene kleine Programme zur Lösung typischer Probleme ihres Fachs nutzen
können. Wie bei Klausuren erfolgt die Bearbeitung in begrenzter Zeit und unter
Aufsicht, wird aber am Computer durchgeführt und beinhaltet neben der Programmierung
auch vor- und nachbereitende Aufgaben im Kontext der fachlichen Anwendung.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Programmierung und Computersimulationen. In: Gerick J, Sommer
A, Zimmermann G, eds. Kompetent Prüfungen gestalten: 60 Prüfungsformate für
die Hochschullehre. 2nd ed. Waxmann; 2022:270-274. doi:10.36198/9783838558592'
apa: 'Schindlmayr, A. (2022). Programmierung und Computersimulationen. In J. Gerick,
A. Sommer, & G. Zimmermann (Eds.), Kompetent Prüfungen gestalten: 60 Prüfungsformate
für die Hochschullehre (2nd ed., pp. 270–274). Waxmann. https://doi.org/10.36198/9783838558592'
bibtex: '@inbook{Schindlmayr_2022, place={Münster}, edition={2}, title={Programmierung
und Computersimulationen}, DOI={10.36198/9783838558592},
booktitle={Kompetent Prüfungen gestalten: 60 Prüfungsformate für die Hochschullehre},
publisher={Waxmann}, author={Schindlmayr, Arno}, editor={Gerick, Julia and Sommer,
Angela and Zimmermann, Germo}, year={2022}, pages={270–274} }'
chicago: 'Schindlmayr, Arno. “Programmierung und Computersimulationen.” In Kompetent
Prüfungen gestalten: 60 Prüfungsformate für die Hochschullehre, edited by
Julia Gerick, Angela Sommer, and Germo Zimmermann, 2nd ed., 270–74. Münster: Waxmann,
2022. https://doi.org/10.36198/9783838558592.'
ieee: 'A. Schindlmayr, “Programmierung und Computersimulationen,” in Kompetent
Prüfungen gestalten: 60 Prüfungsformate für die Hochschullehre, 2nd ed., J.
Gerick, A. Sommer, and G. Zimmermann, Eds. Münster: Waxmann, 2022, pp. 270–274.'
mla: 'Schindlmayr, Arno. “Programmierung und Computersimulationen.” Kompetent
Prüfungen gestalten: 60 Prüfungsformate für die Hochschullehre, edited by
Julia Gerick et al., 2nd ed., Waxmann, 2022, pp. 270–74, doi:10.36198/9783838558592.'
short: 'A. Schindlmayr, in: J. Gerick, A. Sommer, G. Zimmermann (Eds.), Kompetent
Prüfungen gestalten: 60 Prüfungsformate für die Hochschullehre, 2nd ed., Waxmann,
Münster, 2022, pp. 270–274.'
date_created: 2022-02-11T11:13:37Z
date_updated: 2023-04-20T14:55:58Z
department:
- _id: '296'
- _id: '170'
- _id: '15'
- _id: '35'
doi: 10.36198/9783838558592
edition: '2'
editor:
- first_name: Julia
full_name: Gerick, Julia
last_name: Gerick
- first_name: Angela
full_name: Sommer, Angela
last_name: Sommer
- first_name: Germo
full_name: Zimmermann, Germo
last_name: Zimmermann
language:
- iso: ger
page: 270-274
place: Münster
publication: 'Kompetent Prüfungen gestalten: 60 Prüfungsformate für die Hochschullehre'
publication_identifier:
eisbn:
- '9783838558592'
isbn:
- '9783825258597'
publication_status: published
publisher: Waxmann
quality_controlled: '1'
status: public
title: Programmierung und Computersimulationen
type: book_chapter
user_id: '16199'
year: '2022'
...
---
_id: '44088'
abstract:
- lang: eng
text: 'Hole polarons and defect-bound exciton polarons in lithium niobate are investigated
by means of density-functional theory, where the localization of the holes is
achieved by applying the +U approach to the oxygen 2p orbitals. We find three
principal configurations of hole polarons: (i) self-trapped holes localized at
displaced regular oxygen atoms and (ii) two other configurations bound to a lithium
vacancy either at a threefold coordinated oxygen atom above or at a two-fold coordinated
oxygen atom below the defect. The latter is the most stable and is in excellent
quantitative agreement with measured g factors from electron paramagnetic resonance.
Due to the absence of mid-gap states, none of these hole polarons can explain
the broad optical absorption centered between 2.5 and 2.8 eV that is observed
in transient absorption spectroscopy, but such states appear if a free electron
polaron is trapped at the same lithium vacancy as the bound hole polaron, resulting
in an exciton polaron. The dielectric function calculated by solving the Bethe–Salpeter
equation indeed yields an optical peak at 2.6 eV in agreement with the two-photon
experiments. The coexistence of hole and exciton polarons, which are simultaneously
created in optical excitations, thus satisfactorily explains the reported experimental
data.'
article_number: '1586'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: 0000-0001-6584-0201
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. A density-functional
theory study of hole and defect-bound exciton polarons in lithium niobate. Crystals.
2022;12(11). doi:10.3390/cryst12111586
apa: Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr,
A. (2022). A density-functional theory study of hole and defect-bound exciton
polarons in lithium niobate. Crystals, 12(11), Article 1586. https://doi.org/10.3390/cryst12111586
bibtex: '@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, title={A density-functional
theory study of hole and defect-bound exciton polarons in lithium niobate}, volume={12},
DOI={10.3390/cryst12111586},
number={111586}, journal={Crystals}, publisher={MDPI AG}, author={Schmidt, Falko
and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr,
Arno}, year={2022} }'
chicago: Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and
Arno Schindlmayr. “A Density-Functional Theory Study of Hole and Defect-Bound
Exciton Polarons in Lithium Niobate.” Crystals 12, no. 11 (2022). https://doi.org/10.3390/cryst12111586.
ieee: 'F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr,
“A density-functional theory study of hole and defect-bound exciton polarons in
lithium niobate,” Crystals, vol. 12, no. 11, Art. no. 1586, 2022, doi:
10.3390/cryst12111586.'
mla: Schmidt, Falko, et al. “A Density-Functional Theory Study of Hole and Defect-Bound
Exciton Polarons in Lithium Niobate.” Crystals, vol. 12, no. 11, 1586,
MDPI AG, 2022, doi:10.3390/cryst12111586.
short: F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals
12 (2022).
date_created: 2023-04-20T13:52:44Z
date_updated: 2024-03-22T08:47:08Z
ddc:
- '530'
department:
- _id: '15'
- _id: '296'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
doi: 10.3390/cryst12111586
external_id:
isi:
- '000895837200001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2023-06-11T23:59:27Z
date_updated: 2023-06-12T00:22:51Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '45570'
file_name: crystals-12-01586-v2.pdf
file_size: 1762554
relation: main_file
title: A density-functional theory study of hole and defect-bound exciton polarons
in lithium niobate
file_date_updated: 2023-06-12T00:22:51Z
has_accepted_license: '1'
intvolume: ' 12'
isi: '1'
issue: '11'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
grant_number: '231447078'
name: 'TRR 142: TRR 142'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
grant_number: '231447078'
name: 'TRR 142 - B04: TRR 142 - Subproject B04'
- _id: '168'
grant_number: '231447078'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Crystals
publication_identifier:
eissn:
- 2073-4352
publication_status: published
publisher: MDPI AG
quality_controlled: '1'
status: public
title: A density-functional theory study of hole and defect-bound exciton polarons
in lithium niobate
type: journal_article
user_id: '458'
volume: 12
year: '2022'
...
---
_id: '21946'
abstract:
- lang: eng
text: Lithium niobate (LiNbO3), a material frequently used in optical applications,
hosts different kinds of polarons that significantly affect many of its physical
properties. In this study, a variety of electron polarons, namely free, bound,
and bipolarons, are analyzed using first-principles calculations. We perform a
full structural optimization based on density-functional theory for selected intrinsic
defects with special attention to the role of symmetry-breaking distortions that
lower the total energy. The cations hosting the various polarons relax to a different
degree, with a larger relaxation corresponding to a larger gap between the defect
level and the conduction-band edge. The projected density of states reveals that
the polaron states are formerly empty Nb 4d states lowered into the band gap.
Optical absorption spectra are derived within the independent-particle approximation,
corrected by the GW approximation that yields a wider band gap and by including
excitonic effects within the Bethe-Salpeter equation. Comparing the calculated
spectra with the density of states, we find that the defect peak observed in the
optical absorption stems from transitions between the defect level and a continuum
of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity
and other experimentally measurable optical coefficients.
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons
in lithium niobate: Charge localization, lattice deformation, and optical response.
Crystals. 2021;11:542. doi:10.3390/cryst11050542'
apa: 'Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr,
A. (2021). Electron polarons in lithium niobate: Charge localization, lattice
deformation, and optical response. Crystals, 11, 542. https://doi.org/10.3390/cryst11050542'
bibtex: '@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron
polarons in lithium niobate: Charge localization, lattice deformation, and optical
response}, volume={11}, DOI={10.3390/cryst11050542},
journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka
L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021},
pages={542} }'
chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt,
and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” Crystals 11 (2021): 542. https://doi.org/10.3390/cryst11050542.'
ieee: 'F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr,
“Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.'
mla: 'Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021,
p. 542, doi:10.3390/cryst11050542.'
short: F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals
11 (2021) 542.
date_created: 2021-05-03T09:36:13Z
date_updated: 2023-04-21T11:20:15Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '790'
doi: 10.3390/cryst11050542
external_id:
isi:
- '000653822700001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-05-13T16:47:11Z
date_updated: 2021-05-13T16:51:41Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '22163'
file_name: crystals-11-00542.pdf
file_size: 3042827
relation: main_file
title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response'
file_date_updated: 2021-05-13T16:51:41Z
funded_apc: '1'
has_accepted_license: '1'
intvolume: ' 11'
isi: '1'
language:
- iso: eng
oa: '1'
page: '542'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Crystals
publication_identifier:
eissn:
- 2073-4352
publication_status: published
publisher: MDPI
quality_controlled: '1'
status: public
title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response'
type: journal_article
user_id: '171'
volume: 11
year: '2021'
...
---
_id: '22960'
abstract:
- lang: eng
text: We perform a theoretical analysis of the structural and electronic properties
of sodium potassium niobate K1-xNaxNbO3 in the orthorhombic room-temperature phase,
based on density-functional theory in combination with the supercell approach.
Our results for x=0 and x=0.5 are in very good agreement with experimental measurements
and establish that the lattice parameters decrease linearly with increasing Na
contents, disproving earlier theoretical studies based on the virtual-crystal
approximation that claimed a highly nonlinear behavior with a significant structural
distortion and volume reduction in K0.5Na0.5NbO3 compared to both end members
of the solid solution. Furthermore, we find that the electronic band gap varies
very little between x=0 and x=0.5, reflecting the small changes in the lattice
parameters.
article_number: '169'
article_type: original
author:
- first_name: Nithin
full_name: Bidaraguppe Ramesh, Nithin
id: '70064'
last_name: Bidaraguppe Ramesh
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Bidaraguppe Ramesh N, Schmidt F, Schindlmayr A. Lattice parameters and electronic
band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional
theory. The European Physical Journal B. 2021;94(8). doi:10.1140/epjb/s10051-021-00179-8
apa: Bidaraguppe Ramesh, N., Schmidt, F., & Schindlmayr, A. (2021). Lattice
parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3
from density-functional theory. The European Physical Journal B, 94(8),
Article 169. https://doi.org/10.1140/epjb/s10051-021-00179-8
bibtex: '@article{Bidaraguppe Ramesh_Schmidt_Schindlmayr_2021, title={Lattice parameters
and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3
from density-functional theory}, volume={94}, DOI={10.1140/epjb/s10051-021-00179-8},
number={8169}, journal={The European Physical Journal B}, publisher={EDP Sciences,
Società Italiana di Fisica and Springer}, author={Bidaraguppe Ramesh, Nithin and
Schmidt, Falko and Schindlmayr, Arno}, year={2021} }'
chicago: Bidaraguppe Ramesh, Nithin, Falko Schmidt, and Arno Schindlmayr. “Lattice
Parameters and Electronic Band Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3
from Density-Functional Theory.” The European Physical Journal B 94, no.
8 (2021). https://doi.org/10.1140/epjb/s10051-021-00179-8.
ieee: 'N. Bidaraguppe Ramesh, F. Schmidt, and A. Schindlmayr, “Lattice parameters
and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3
from density-functional theory,” The European Physical Journal B, vol.
94, no. 8, Art. no. 169, 2021, doi: 10.1140/epjb/s10051-021-00179-8.'
mla: Bidaraguppe Ramesh, Nithin, et al. “Lattice Parameters and Electronic Band
Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3 from Density-Functional
Theory.” The European Physical Journal B, vol. 94, no. 8, 169, EDP Sciences,
Società Italiana di Fisica and Springer, 2021, doi:10.1140/epjb/s10051-021-00179-8.
short: N. Bidaraguppe Ramesh, F. Schmidt, A. Schindlmayr, The European Physical
Journal B 94 (2021).
date_created: 2021-08-08T21:21:42Z
date_updated: 2023-04-20T14:56:25Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1140/epjb/s10051-021-00179-8
external_id:
isi:
- '000687163200002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-09-02T08:05:06Z
date_updated: 2021-09-02T08:05:06Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '23679'
file_name: BidaraguppeRamesh2021_Article_LatticeParametersAndElectronic.pdf
file_size: 850389
relation: main_file
title: Lattice parameters and electronic bandgap of orthorhombic potassium sodium
niobate K0.5Na0.5NbO3 from density-functional theory
file_date_updated: 2021-09-02T08:05:06Z
has_accepted_license: '1'
intvolume: ' 94'
isi: '1'
issue: '8'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: The European Physical Journal B
publication_identifier:
eissn:
- 1434-6036
issn:
- 1434-6028
publication_status: published
publisher: EDP Sciences, Società Italiana di Fisica and Springer
quality_controlled: '1'
status: public
title: Lattice parameters and electronic band gap of orthorhombic potassium sodium
niobate K0.5Na0.5NbO3 from density-functional theory
type: journal_article
user_id: '16199'
volume: 94
year: '2021'
...
---
_id: '22761'
article_number: '039901'
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Blügel S, Schindlmayr A. Erratum: Efficient implementation of
the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102
(2010)]. Physical Review B. 2021;104(3). doi:10.1103/PhysRevB.104.039901'
apa: 'Friedrich, C., Blügel, S., & Schindlmayr, A. (2021). Erratum: Efficient
implementation of the GW approximation within the all-electron FLAPW method [Phys.
Rev. B 81, 125102 (2010)]. Physical Review B, 104(3), Article 039901.
https://doi.org/10.1103/PhysRevB.104.039901'
bibtex: '@article{Friedrich_Blügel_Schindlmayr_2021, title={Erratum: Efficient implementation
of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81,
125102 (2010)]}, volume={104}, DOI={10.1103/PhysRevB.104.039901},
number={3039901}, journal={Physical Review B}, publisher={American Physical Society},
author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2021}
}'
chicago: 'Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Erratum: Efficient
Implementation of the GW Approximation within the All-Electron FLAPW Method [Phys.
Rev. B 81, 125102 (2010)].” Physical Review B 104, no. 3 (2021). https://doi.org/10.1103/PhysRevB.104.039901.'
ieee: 'C. Friedrich, S. Blügel, and A. Schindlmayr, “Erratum: Efficient implementation
of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81,
125102 (2010)],” Physical Review B, vol. 104, no. 3, Art. no. 039901, 2021,
doi: 10.1103/PhysRevB.104.039901.'
mla: 'Friedrich, Christoph, et al. “Erratum: Efficient Implementation of the GW
Approximation within the All-Electron FLAPW Method [Phys. Rev. B 81, 125102 (2010)].”
Physical Review B, vol. 104, no. 3, 039901, American Physical Society,
2021, doi:10.1103/PhysRevB.104.039901.'
short: C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 104 (2021).
date_created: 2021-07-15T19:59:00Z
date_updated: 2023-04-20T14:57:09Z
ddc:
- '530'
department:
- _id: '296'
- _id: '15'
- _id: '170'
doi: 10.1103/PhysRevB.104.039901
external_id:
isi:
- '000671587300006'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-07-15T20:16:55Z
date_updated: 2021-07-15T20:16:55Z
description: © 2021 American Physical Society
file_id: '22763'
file_name: PhysRevB.104.039901.pdf
file_size: 180926
relation: main_file
title: 'Erratum: Efficient implementation of the GW approximation within the all-electron
FLAPW method [Phys. Rev. B 81, 125102 (2010)]'
file_date_updated: 2021-07-15T20:16:55Z
has_accepted_license: '1'
intvolume: ' 104'
isi: '1'
issue: '3'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '18558'
relation: other
status: public
status: public
title: 'Erratum: Efficient implementation of the GW approximation within the all-electron
FLAPW method [Phys. Rev. B 81, 125102 (2010)]'
type: journal_article
user_id: '16199'
volume: 104
year: '2021'
...
---
_id: '23418'
abstract:
- lang: eng
text: Density-functional theory within a Berry-phase formulation of the dynamical
polarization is used to determine the second-order susceptibility χ(2) of lithium
niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly
enhance the nonlinear susceptibility of the material, in particular if localized
at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation
resulting in relaxation-induced gap states. The occupation of these levels leads
to strongly enhanced χ(2) coefficients and allows for the spatial and transient
modification of the second-harmonic generation of macroscopic samples.
article_type: original
author:
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of
second-harmonic generation in lithium niobate. Physical Review B. 2021;104:174110.
doi:10.1103/PhysRevB.104.174110
apa: Kozub, A. L., Schindlmayr, A., Gerstmann, U., & Schmidt, W. G. (2021).
Polaronic enhancement of second-harmonic generation in lithium niobate. Physical
Review B, 104, 174110. https://doi.org/10.1103/PhysRevB.104.174110
bibtex: '@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement
of second-harmonic generation in lithium niobate}, volume={104}, DOI={10.1103/PhysRevB.104.174110},
journal={Physical Review B}, publisher={American Physical Society}, author={Kozub,
Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero},
year={2021}, pages={174110} }'
chicago: 'Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt.
“Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” Physical
Review B 104 (2021): 174110. https://doi.org/10.1103/PhysRevB.104.174110.'
ieee: 'A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic
enhancement of second-harmonic generation in lithium niobate,” Physical Review
B, vol. 104, p. 174110, 2021, doi: 10.1103/PhysRevB.104.174110.'
mla: Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation
in Lithium Niobate.” Physical Review B, vol. 104, American Physical Society,
2021, p. 174110, doi:10.1103/PhysRevB.104.174110.
short: A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B
104 (2021) 174110.
date_created: 2021-08-16T19:09:46Z
date_updated: 2023-04-21T11:15:30Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '15'
- _id: '170'
- _id: '790'
doi: 10.1103/PhysRevB.104.174110
external_id:
arxiv:
- '2106.01145'
isi:
- '000720931400007'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-11-18T20:49:19Z
date_updated: 2021-11-18T20:49:19Z
description: © 2021 American Physical Society
file_id: '27577'
file_name: PhysRevB.104.174110.pdf
file_size: 804012
relation: main_file
title: Polaronic enhancement of second-harmonic generation in lithium niobate
file_date_updated: 2021-11-18T20:49:19Z
has_accepted_license: '1'
intvolume: ' 104'
isi: '1'
language:
- iso: eng
oa: '1'
page: '174110'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Polaronic enhancement of second-harmonic generation in lithium niobate
type: journal_article
user_id: '171'
volume: 104
year: '2021'
...
---
_id: '19190'
abstract:
- lang: eng
text: "Polarons in dielectric crystals play a crucial role for applications in integrated
electronics and optoelectronics. In this work, we use density-functional theory
and Green's function methods to explore the microscopic structure and spectroscopic
signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations
and the comparison of calculated electron paramagnetic resonance data with available
measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects
with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation
energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites
but also at structures where the antisite Nb atom moves into a neighboring empty
oxygen octahedron. Based on these structure models, and on the calculated charge-transition
levels and potential-energy barriers, we propose two mechanisms for the optical
and thermal splitting of bipolarons, which provide a natural explanation for the
reported two-path recombination of bipolarons. Optical-response calculations based
on the Bethe-Salpeter equation, in combination with available experimental data
and new measurements of the optical absorption spectrum, further corroborate the
geometries proposed here for free and defect-bound (bi)polarons."
article_number: '043002'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons
in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations.
Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002'
apa: 'Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr,
A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons
in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations.
Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002'
bibtex: '@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020,
title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic
signatures from ab initio calculations}, volume={2}, DOI={10.1103/PhysRevResearch.2.043002},
number={4043002}, journal={Physical Review Research}, publisher={American Physical
Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur
and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt,
Wolf Gero and Gerstmann, Uwe}, year={2020} }'
chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner,
Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann.
“Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic
Signatures from Ab Initio Calculations.” Physical Review Research 2, no.
4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.'
ieee: 'F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3:
Atomic structure and spectroscopic signatures from ab initio calculations,” Physical
Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002.'
mla: 'Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic
Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical
Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.'
short: F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr,
W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).
date_created: 2020-09-09T09:35:21Z
date_updated: 2023-04-20T16:06:21Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '288'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevResearch.2.043002
external_id:
isi:
- '000604206300002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-10-02T07:27:38Z
date_updated: 2020-10-02T07:37:24Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '19843'
file_name: PhysRevResearch.2.043002.pdf
file_size: 1955183
relation: main_file
title: 'Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic
signatures from ab initio calculations'
file_date_updated: 2020-10-02T07:37:24Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
issue: '4'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review Research
publication_identifier:
eissn:
- 2643-1564
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic
signatures from ab initio calculations'
type: journal_article
user_id: '16199'
volume: 2
year: '2020'
...
---
_id: '10014'
abstract:
- lang: eng
text: The cubic, tetragonal, and orthorhombic phase of potassium niobate (KNbO3)
are studied based on density-functional theory. Starting from the relaxed atomic
geometries, we analyze the influence of self-energy corrections on the electronic
band structure within the GW approximation. We find that quasiparticle shifts
widen the direct (indirect) band gap by 1.21 (1.44), 1.58 (1.55), and 1.67 (1.64)
eV for the cubic, tetragonal, and orthorhombic phase, respectively. By solving
the Bethe-Salpeter equation, we obtain the linear dielectric function with excitonic
and local-field effects, which turn out to be essential for good agreement with
experimental data. From our results, we extract an exciton binding energy of 0.6,
0.5, and 0.5 eV for the cubic, tetragonal, and orthorhombic phase, respectively.
Furthermore, we investigate the nonlinear second-harmonic generation (SHG) both
theoretically and experimentally. The frequency-dependent second-order polarization
tensor of orthorhombic KNbO3 is measured for incoming photon energies between
1.2 and 1.6 eV. In addition, calculations within the independent-(quasi)particle
approximation are performed for the tetragonal and orthorhombic phase. The novel
experimental data are in excellent agreement with the quasiparticle calculations
and resolve persistent discrepancies between earlier experimental measurements
and ab initio results reported in the literature.
article_number: '054401'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Mirco
full_name: Imlau, Mirco
last_name: Imlau
- first_name: Florian
full_name: Dobener, Florian
last_name: Dobener
- first_name: Nils
full_name: Mengel, Nils
last_name: Mengel
- first_name: Sangam
full_name: Chatterjee, Sangam
last_name: Chatterjee
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Schmidt F, Riefer A, Schmidt WG, et al. Quasiparticle and excitonic effects
in the optical response of KNbO3. Physical Review Materials. 2019;3(5).
doi:10.1103/PhysRevMaterials.3.054401
apa: Schmidt, F., Riefer, A., Schmidt, W. G., Schindlmayr, A., Imlau, M., Dobener,
F., Mengel, N., Chatterjee, S., & Sanna, S. (2019). Quasiparticle and excitonic
effects in the optical response of KNbO3. Physical Review Materials, 3(5),
Article 054401. https://doi.org/10.1103/PhysRevMaterials.3.054401
bibtex: '@article{Schmidt_Riefer_Schmidt_Schindlmayr_Imlau_Dobener_Mengel_Chatterjee_Sanna_2019,
title={Quasiparticle and excitonic effects in the optical response of KNbO3},
volume={3}, DOI={10.1103/PhysRevMaterials.3.054401},
number={5054401}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Schmidt, Falko and Riefer, Arthur and Schmidt, Wolf Gero and
Schindlmayr, Arno and Imlau, Mirco and Dobener, Florian and Mengel, Nils and Chatterjee,
Sangam and Sanna, Simone}, year={2019} }'
chicago: Schmidt, Falko, Arthur Riefer, Wolf Gero Schmidt, Arno Schindlmayr, Mirco
Imlau, Florian Dobener, Nils Mengel, Sangam Chatterjee, and Simone Sanna. “Quasiparticle
and Excitonic Effects in the Optical Response of KNbO3.” Physical Review Materials
3, no. 5 (2019). https://doi.org/10.1103/PhysRevMaterials.3.054401.
ieee: 'F. Schmidt et al., “Quasiparticle and excitonic effects in the optical
response of KNbO3,” Physical Review Materials, vol. 3, no. 5, Art. no.
054401, 2019, doi: 10.1103/PhysRevMaterials.3.054401.'
mla: Schmidt, Falko, et al. “Quasiparticle and Excitonic Effects in the Optical
Response of KNbO3.” Physical Review Materials, vol. 3, no. 5, 054401, American
Physical Society, 2019, doi:10.1103/PhysRevMaterials.3.054401.
short: F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener,
N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).
date_created: 2019-05-29T06:55:29Z
date_updated: 2023-04-20T14:20:33Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '170'
- _id: '35'
doi: 10.1103/PhysRevMaterials.3.054401
external_id:
isi:
- '000467044000003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:05:54Z
date_updated: 2020-08-30T14:34:33Z
description: © 2019 American Physical Society
file_id: '18465'
file_name: PhysRevMaterials.3.054401.pdf
file_size: 1949504
relation: main_file
title: Quasiparticle and excitonic effects in the optical response of KNbO3
file_date_updated: 2020-08-30T14:34:33Z
has_accepted_license: '1'
intvolume: ' 3'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review Materials
publication_identifier:
eissn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Quasiparticle and excitonic effects in the optical response of KNbO3
type: journal_article
user_id: '16199'
volume: 3
year: '2019'
...
---
_id: '13365'
abstract:
- lang: eng
text: 'The KTiOPO4 (KTP) band structure and dielectric function are calculated on
various levels of theory starting from density-functional calculations. Within
the independent-particle approximation an electronic transport gap of 2.97 eV
is obtained that widens to about 5.23 eV when quasiparticle effects are included
using the GW approximation. The optical response is shown to be strongly anisotropic
due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii)
their anisotropic distribution along the [001] and [100] directions. In addition,
excitonic effects are very important: The solution of the Bethe–Salpeter equation
indicates exciton binding energies of the order of 1.5 eV. Calculations that include
both quasiparticle and excitonic effects are in good agreement with the measured
reflectivity.'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl
phosphate (KTP) quasiparticle energies and optical response. Journal of Physics:
Materials. 2019;2:045003. doi:10.1088/2515-7639/ab29ba'
apa: 'Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., & Schmidt,
W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical
response. Journal of Physics: Materials, 2, 045003. https://doi.org/10.1088/2515-7639/ab29ba'
bibtex: '@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium
titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2},
DOI={10.1088/2515-7639/ab29ba},
journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld,
Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt,
Wolf Gero}, year={2019}, pages={045003} }'
chicago: 'Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and
Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and
Optical Response.” Journal of Physics: Materials 2 (2019): 045003. https://doi.org/10.1088/2515-7639/ab29ba.'
ieee: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt,
“Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,”
Journal of Physics: Materials, vol. 2, p. 045003, 2019, doi: 10.1088/2515-7639/ab29ba.'
mla: 'Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies
and Optical Response.” Journal of Physics: Materials, vol. 2, IOP Publishing,
2019, p. 045003, doi:10.1088/2515-7639/ab29ba.'
short: 'S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal
of Physics: Materials 2 (2019) 045003.'
date_created: 2019-09-19T14:34:16Z
date_updated: 2023-04-21T11:36:12Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ab29ba
external_id:
isi:
- '000560410300003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:07:18Z
date_updated: 2020-08-30T14:29:27Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18535'
file_name: Neufeld_2019_J._Phys._Mater._2_045003.pdf
file_size: 1481174
relation: main_file
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
file_date_updated: 2020-08-30T14:29:27Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
language:
- iso: eng
oa: '1'
page: '045003'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Potassium titanyl phosphate (KTP) quasiparticle energies and optical response
type: journal_article
user_id: '171'
volume: 2
year: '2019'
...
---
_id: '18466'
abstract:
- lang: eng
text: The transverse dynamic spin susceptibility is a correlation function that
yields exact information about spin excitations in systems with a collinear magnetic
ground state, including collective spin-wave modes. In an ab initio context, it
may be calculated within many-body perturbation theory or time-dependent density-functional
theory, but the quantitative accuracy is currently limited by the available functionals
for exchange and correlation in dynamically evolving systems. To circumvent this
limitation, the spin susceptibility is here alternatively formulated as the solution
of an initial-value problem. In this way, the challenge of accurately describing
exchange and correlation in many-electron systems is shifted to the stationary
initial state, which is much better understood. The proposed scheme further requires
the choice of an auxiliary basis set, which determines the speed of convergence
but always allows systematic convergence in practical implementations.
article_number: '3732892'
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schindlmayr A. Exact formulation of the transverse dynamic spin susceptibility
as an initial-value problem. Advances in Mathematical Physics. 2018;2018.
doi:10.1155/2018/3732892
apa: Schindlmayr, A. (2018). Exact formulation of the transverse dynamic spin susceptibility
as an initial-value problem. Advances in Mathematical Physics, 2018.
https://doi.org/10.1155/2018/3732892
bibtex: '@article{Schindlmayr_2018, title={Exact formulation of the transverse dynamic
spin susceptibility as an initial-value problem}, volume={2018}, DOI={10.1155/2018/3732892},
number={3732892}, journal={Advances in Mathematical Physics}, publisher={Hindawi},
author={Schindlmayr, Arno}, year={2018} }'
chicago: Schindlmayr, Arno. “Exact Formulation of the Transverse Dynamic Spin Susceptibility
as an Initial-Value Problem.” Advances in Mathematical Physics 2018 (2018).
https://doi.org/10.1155/2018/3732892.
ieee: A. Schindlmayr, “Exact formulation of the transverse dynamic spin susceptibility
as an initial-value problem,” Advances in Mathematical Physics, vol. 2018,
2018.
mla: Schindlmayr, Arno. “Exact Formulation of the Transverse Dynamic Spin Susceptibility
as an Initial-Value Problem.” Advances in Mathematical Physics, vol. 2018,
3732892, Hindawi, 2018, doi:10.1155/2018/3732892.
short: A. Schindlmayr, Advances in Mathematical Physics 2018 (2018).
date_created: 2020-08-27T19:18:34Z
date_updated: 2022-01-06T06:53:33Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1155/2018/3732892
external_id:
isi:
- '000422773000001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:18:25Z
date_updated: 2020-08-30T14:31:38Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '18537'
file_name: 3732892.pdf
file_size: 294410
relation: main_file
title: Exact formulation of the transverse dynamic spin susceptibility as an initial-value
problem
file_date_updated: 2020-08-30T14:31:38Z
has_accepted_license: '1'
intvolume: ' 2018'
isi: '1'
language:
- iso: eng
oa: '1'
publication: Advances in Mathematical Physics
publication_identifier:
eissn:
- 1687-9139
issn:
- 1687-9120
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Exact formulation of the transverse dynamic spin susceptibility as an initial-value
problem
type: journal_article
user_id: '458'
volume: 2018
year: '2018'
...
---
_id: '13410'
article_number: '019902'
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: 'Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory
[Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1).
doi:10.1103/PhysRevMaterials.2.019902'
apa: 'Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2018). Erratum:
Optical properties of titanium-doped lithium niobate from time-dependent density-functional
theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials,
2(1). https://doi.org/10.1103/PhysRevMaterials.2.019902'
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2018, title={Erratum: Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory [Phys. Rev. Materials 1, 034401 (2017)]}, volume={2}, DOI={10.1103/PhysRevMaterials.2.019902},
number={1019902}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2018} }'
chicago: 'Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent
Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical
Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.'
ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials,
vol. 2, no. 1, 2018.'
mla: 'Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped
Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials
1, 034401 (2017)].” Physical Review Materials, vol. 2, no. 1, 019902, American
Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.'
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
2 (2018).
date_created: 2019-09-20T11:28:23Z
date_updated: 2022-01-06T06:51:35Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1103/PhysRevMaterials.2.019902
external_id:
isi:
- '000419778500006'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:11:59Z
date_updated: 2020-08-30T14:34:54Z
description: © 2018 American Physical Society
file_id: '18536'
file_name: PhysRevMaterials.2.019902.pdf
file_size: 178961
relation: main_file
title: 'Erratum: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]'
file_date_updated: 2020-08-30T14:34:54Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '68'
name: TRR 142 - Subproject B3
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
eissn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '10021'
relation: other
status: public
status: public
title: 'Erratum: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]'
type: journal_article
user_id: '458'
volume: 2
year: '2018'
...
---
_id: '7481'
abstract:
- lang: eng
text: The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe
compounds are determined within hybrid-density-functional theory and quasiparticle
calculations. It is found that the band-edge energies calculated on the G0W0 (Zn
chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully
self-consistent QSGW calculations are required for the correct description of
the Zn 3d bands. The quasiparticle band structures are used to calculate the linear
response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds.
Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter
approach. The calculated spectra are discussed in the context of previous experimental
data and present SHG measurements for ZnO.
article_number: '215702'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Nils
full_name: Weber, Nils
last_name: Weber
- first_name: Johannes
full_name: Mund, Johannes
last_name: Mund
- first_name: Dmitri R.
full_name: Yakovlev, Dmitri R.
last_name: Yakovlev
- first_name: Manfred
full_name: Bayer, Manfred
last_name: Bayer
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Cedrik
full_name: Meier, Cedrik
id: '20798'
last_name: Meier
orcid: https://orcid.org/0000-0002-3787-3572
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra
from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21).
doi:10.1088/1361-648x/aa6b2a'
apa: 'Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr,
A., … Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical spectra from
many-body calculations. Journal of Physics: Condensed Matter, 29(21).
https://doi.org/10.1088/1361-648x/aa6b2a'
bibtex: '@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017,
title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations},
volume={29}, DOI={10.1088/1361-648x/aa6b2a},
number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev,
Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt,
Wolf Gero}, year={2017} }'
chicago: 'Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred
Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle
Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics:
Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.'
ieee: 'A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from
many-body calculations,” Journal of Physics: Condensed Matter, vol. 29,
no. 21, 2017.'
mla: 'Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from
Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29,
no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.'
short: 'A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C.
Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).'
date_created: 2019-02-04T13:46:58Z
date_updated: 2022-01-06T07:03:39Z
ddc:
- '530'
department:
- _id: '287'
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1088/1361-648x/aa6b2a
external_id:
isi:
- '000400093100001'
pmid:
- '28374685'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:01:15Z
date_updated: 2020-08-30T14:34:08Z
description: © 2017 IOP Publishing Ltd
file_id: '18574'
file_name: Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf
file_size: 2551657
relation: main_file
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
file_date_updated: 2020-08-30T14:34:08Z
has_accepted_license: '1'
intvolume: ' 29'
isi: '1'
issue: '21'
language:
- iso: eng
pmid: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '66'
name: TRR 142 - Subproject B1
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
type: journal_article
user_id: '458'
volume: 29
year: '2017'
...
---
_id: '13416'
abstract:
- lang: eng
text: 'The optical properties of congruent lithium niobate are analyzed from first
principles. The dielectric function of the material is calculated within time-dependent
density-functional theory. The effects of isolated intrinsic defects and defect
pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed
as a bound polaron and bipolaron, respectively, are discussed in detail. In addition,
we present further possible realizations of polaronic and bipolaronic systems.
The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F.
Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced
within these models. Among the investigated defects, we find that the presence
of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the
experimentally observed broad absorption band at 2.5 eV. Our results provide a
microscopic model for the observed optical spectra and suggest that, besides NbLi
antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent
lithium-niobate samples.'
article_number: '054406'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption
in congruent lithium niobate from time-dependent density-functional theory. Physical
Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron
optical absorption in congruent lithium niobate from time-dependent density-functional
theory. Physical Review Materials, 1(5). https://doi.org/10.1103/PhysRevMaterials.1.054406
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical
absorption in congruent lithium niobate from time-dependent density-functional
theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.054406},
number={5054406}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2017} }'
chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional
Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
ieee: M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical
absorption in congruent lithium niobate from time-dependent density-functional
theory,” Physical Review Materials, vol. 1, no. 5, 2017.
mla: Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium
Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials,
vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
1 (2017).
date_created: 2019-09-20T11:54:25Z
date_updated: 2022-01-06T06:51:35Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
doi: 10.1103/PhysRevMaterials.1.054406
external_id:
isi:
- '000416586100003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:43:49Z
date_updated: 2020-08-30T14:38:50Z
description: © 2017 American Physical Society
file_id: '18468'
file_name: PhysRevMaterials.1.054406.pdf
file_size: 1417182
relation: main_file
title: Polaron optical absorption in congruent lithium niobate from time-dependent
density-functional theory
file_date_updated: 2020-08-30T14:38:50Z
has_accepted_license: '1'
intvolume: ' 1'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '68'
name: TRR 142 - Subproject B3
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
eissn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Polaron optical absorption in congruent lithium niobate from time-dependent
density-functional theory
type: journal_article
user_id: '458'
volume: 1
year: '2017'
...
---
_id: '10021'
abstract:
- lang: eng
text: The optical properties of pristine and titanium-doped LiNbO3 are modeled from
first principles. The dielectric functions are calculated within time-dependent
density-functional theory, and a model long-range contribution is employed for
the exchange-correlation kernel in order to account for the electron-hole binding.
Our study focuses on the influence of substitutional titanium atoms on lithium
sites. We show that an increasing titanium concentration enhances the values of
the refractive indices and the reflectivity.
article_number: '034401'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped
lithium niobate from time-dependent density-functional theory. Physical Review
Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory. Physical Review Materials, 1(3). https://doi.org/10.1103/PhysRevMaterials.1.034401
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory},
volume={1}, DOI={10.1103/PhysRevMaterials.1.034401},
number={3034401}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2017} }'
chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional
Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.
ieee: M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory,”
Physical Review Materials, vol. 1, no. 3, 2017.
mla: Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate
from Time-Dependent Density-Functional Theory.” Physical Review Materials,
vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
1 (2017).
date_created: 2019-05-29T07:42:33Z
date_updated: 2022-01-06T06:51:35Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1103/PhysRevMaterials.1.034401
external_id:
isi:
- '000416562300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:39:54Z
date_updated: 2020-08-30T14:36:11Z
description: © 2017 American Physical Society
file_id: '18467'
file_name: PhysRevMaterials.1.034401.pdf
file_size: 708075
relation: main_file
title: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory
file_date_updated: 2020-08-30T14:36:11Z
has_accepted_license: '1'
intvolume: ' 1'
isi: '1'
issue: '3'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '68'
name: TRR 142 - Subproject B3
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '13410'
relation: other
status: public
status: public
title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional
theory
type: journal_article
user_id: '458'
volume: 1
year: '2017'
...
---
_id: '10023'
abstract:
- lang: eng
text: We perform a comprehensive theoretical study of the structural and electronic
properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic,
monoclinic, and rhombohedral phase, based on density-functional theory. The influence
of different parametrizations of the exchange-correlation functional on the investigated
properties is analyzed in detail, and the results are compared to available experimental
data. We argue that the PBEsol and AM05 generalized gradient approximations as
well as the RTPSS meta-generalized gradient approximation yield consistently accurate
structural data for both the external and internal degrees of freedom and are
overall superior to the local-density approximation or other conventional generalized
gradient approximations for the structural characterization of KNbO3. Band-structure
calculations using a HSE-type hybrid functional further indicate significant near
degeneracies of band-edge states in all phases which are expected to be relevant
for the optical response of the material.
article_number: '3981317'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Marc
full_name: Landmann, Marc
last_name: Landmann
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Nicola
full_name: Argiolas, Nicola
last_name: Argiolas
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W.
G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering, 2017. https://doi.org/10.1155/2017/3981317
bibtex: '@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017,
title={Consistent atomic geometries and electronic structure of five phases of
potassium niobate from density-functional theory}, volume={2017}, DOI={10.1155/2017/3981317},
number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi},
author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola
and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }'
chicago: Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna,
Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic
Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”
Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
ieee: F. Schmidt et al., “Consistent atomic geometries and electronic structure
of five phases of potassium niobate from density-functional theory,” Advances
in Materials Science and Engineering, vol. 2017, 2017.
mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure
of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances
in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
short: F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A.
Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
date_created: 2019-05-29T07:48:32Z
date_updated: 2022-01-06T06:50:25Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1155/2017/3981317
external_id:
isi:
- '000394873300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:27:19Z
date_updated: 2020-08-30T14:37:31Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '18538'
file_name: 3981317.pdf
file_size: 985948
relation: main_file
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
file_date_updated: 2020-08-30T14:37:31Z
has_accepted_license: '1'
intvolume: ' 2017'
isi: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Advances in Materials Science and Engineering
publication_identifier:
eissn:
- 1687-8442
issn:
- 1687-8434
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
type: journal_article
user_id: '458'
volume: 2017
year: '2017'
...
---
_id: '10024'
abstract:
- lang: eng
text: The influence of electronic many-body interactions, spin-orbit coupling, and
thermal lattice vibrations on the electronic structure of lithium niobate is calculated
from first principles. Self-energy calculations in the GW approximation show that
the inclusion of self-consistency in the Green function G and the screened Coulomb
potential W opens the band gap far stronger than found in previous G0W0 calculations
but slightly overestimates its actual value due to the neglect of excitonic effects
in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining
hybrid density functional theory with the QSGW0 scheme. The renormalization of
the band gap due to electron-phonon coupling, derived here using molecular dynamics
as well as density functional perturbation theory, reduces this value by about
0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the
fundamental gap but gives rise to a Rashba-like spin texture in the conduction
band.
article_number: '075205'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205'
apa: 'Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &
Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit
coupling, and thermal effects. Physical Review B, 93(7). https://doi.org/10.1103/PhysRevB.93.075205'
bibtex: '@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects}, volume={93}, DOI={10.1103/PhysRevB.93.075205},
number={7075205}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann,
Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }'
chicago: 'Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr,
and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit
Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.'
ieee: 'A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G.
Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects,” Physical Review B, vol. 93, no. 7, 2016.'
mla: 'Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions,
Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93,
no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.'
short: A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt,
Physical Review B 93 (2016).
date_created: 2019-05-29T07:50:59Z
date_updated: 2022-01-06T06:50:26Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1103/PhysRevB.93.075205
external_id:
isi:
- '000370794800004'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T20:36:43Z
date_updated: 2020-08-30T14:39:23Z
description: © 2016 American Physical Society
file_id: '18469'
file_name: PhysRevB.93.075205.pdf
file_size: 1314637
relation: main_file
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
file_date_updated: 2020-08-30T14:39:23Z
has_accepted_license: '1'
intvolume: ' 93'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
type: journal_article
user_id: '458'
volume: 93
year: '2016'
...
---
_id: '10025'
abstract:
- lang: eng
text: The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are
calculated within density‐functional perturbation theory. The longitudinal optical
phonon modes are theoretically derived and compared with available experimental
data. Our results confirm the recent phonon assignment proposed by Margueron et
al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies.
A comparison with the phonon band structure of the related material LiNbO3 shows
minor differences that can be traced to the atomic‐mass difference between Ta
and Nb. The presence of phonons with imaginary frequencies for the paraelectric
phase suggests that it does not correspond to a minimum energy structure, and
is compatible with an order‐disorder type phase transition.
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and
ferroelectric transition calculated from first principles. Physica Status Solidi
B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3
phonon dispersion and ferroelectric transition calculated from first principles.
Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles}, volume={253},
DOI={10.1002/pssb.201552576},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich,
Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016},
pages={683–689} }'
chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna.
“LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”
Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.'
ieee: M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles,” Physica
Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016.
mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition
Calculated from First Principles.” Physica Status Solidi B, vol. 253, no.
4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi
B 253 (2016) 683–689.
date_created: 2019-05-29T07:52:52Z
date_updated: 2022-01-06T06:50:26Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1002/pssb.201552576
external_id:
isi:
- '000374142500015'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:22:11Z
date_updated: 2020-08-30T14:41:39Z
description: © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18577'
file_name: pssb.201552576.pdf
file_size: 402594
relation: main_file
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
file_date_updated: 2020-08-30T14:41:39Z
has_accepted_license: '1'
intvolume: ' 253'
isi: '1'
issue: '4'
language:
- iso: eng
page: 683-689
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
type: journal_article
user_id: '458'
volume: 253
year: '2016'
...
---
_id: '10030'
abstract:
- lang: eng
text: The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional
perturbation theory in order to obtain the complete phonon dispersion of the material.
The phonon density of states of the ferroelectric (paraelectric) phase shows two
(one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches
from the continuum of acoustic and lower optical phonon states. This result leads
to specific heat capacites in close agreement with experimental measurements in
the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point
renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence
on the phonon wave vectors, especially near Γ. Integrated over all phonon modes,
our results indicate a vibrational correction of the electronic band gap of 0.41 eV
at 0 K, which is in excellent agreement with the extrapolated temperature-dependent
measurements.
article_number: '385402'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion
and zero-point renormalization of LiNbO3 from density-functional perturbation
theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402'
apa: 'Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A.
(2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory. Journal of Physics: Condensed Matter, 27(38).
https://doi.org/10.1088/0953-8984/27/38/385402'
bibtex: '@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon
dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation
theory}, volume={27}, DOI={10.1088/0953-8984/27/38/385402},
number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and
Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }'
chicago: 'Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and
Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3
from Density-Functional Perturbation Theory.” Journal of Physics: Condensed
Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402.'
ieee: 'M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon
dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation
theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, 2015.'
mla: 'Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization
of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics:
Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.'
short: 'M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal
of Physics: Condensed Matter 27 (2015).'
date_created: 2019-05-29T08:41:18Z
date_updated: 2022-01-06T06:50:27Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1088/0953-8984/27/38/385402
external_id:
isi:
- '000362549700004'
pmid:
- '26337951'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:24:23Z
date_updated: 2020-08-30T14:46:56Z
description: © 2015 IOP Publishing Ltd
file_id: '18578'
file_name: Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf
file_size: 1793430
relation: main_file
title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory
file_date_updated: 2020-08-30T14:46:56Z
has_accepted_license: '1'
intvolume: ' 27'
isi: '1'
issue: '38'
language:
- iso: eng
pmid: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory
type: journal_article
user_id: '458'
volume: 27
year: '2015'
...
---
_id: '18470'
abstract:
- lang: eng
text: Using ab initio computational methods, we study the structural and electronic
properties of strained silicon, which has emerged as a promising technology to
improve the performance of silicon-based metal-oxide-semiconductor field-effect
transistors. In particular, higher electron mobilities are observed in n-doped
samples with monoclinic strain along the [110] direction, and experimental evidence
relates this to changes in the effective mass as well as the scattering rates.
To assess the relative importance of these two factors, we combine density-functional
theory in the local-density approximation with the GW approximation for the electronic
self-energy and investigate the effect of uniaxial and biaxial strains along the
[110] direction on the structural and electronic properties of Si. Longitudinal
and transverse components of the electron effective mass as a function of the
strain are derived from fits to the quasiparticle band structure and a diagonalization
of the full effective-mass tensor. The changes in the effective masses and the
energy splitting of the conduction-band valleys for uniaxial and biaxial strains
as well as their impact on the electron mobility are analyzed. The self-energy
corrections within GW lead to band gaps in excellent agreement with experimental
measurements and slightly larger effective masses than in the local-density approximation.
article_number: '453125'
article_type: original
author:
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Bouhassoune M, Schindlmayr A. Ab initio study of strain effects on the quasiparticle
bands and effective masses in silicon. Advances in Condensed Matter Physics.
2015;2015. doi:10.1155/2015/453125
apa: Bouhassoune, M., & Schindlmayr, A. (2015). Ab initio study of strain effects
on the quasiparticle bands and effective masses in silicon. Advances in Condensed
Matter Physics, 2015, Article 453125. https://doi.org/10.1155/2015/453125
bibtex: '@article{Bouhassoune_Schindlmayr_2015, title={Ab initio study of strain
effects on the quasiparticle bands and effective masses in silicon}, volume={2015},
DOI={10.1155/2015/453125}, number={453125},
journal={Advances in Condensed Matter Physics}, publisher={Hindawi}, author={Bouhassoune,
Mohammed and Schindlmayr, Arno}, year={2015} }'
chicago: Bouhassoune, Mohammed, and Arno Schindlmayr. “Ab Initio Study of Strain
Effects on the Quasiparticle Bands and Effective Masses in Silicon.” Advances
in Condensed Matter Physics 2015 (2015). https://doi.org/10.1155/2015/453125.
ieee: 'M. Bouhassoune and A. Schindlmayr, “Ab initio study of strain effects on
the quasiparticle bands and effective masses in silicon,” Advances in Condensed
Matter Physics, vol. 2015, Art. no. 453125, 2015, doi: 10.1155/2015/453125.'
mla: Bouhassoune, Mohammed, and Arno Schindlmayr. “Ab Initio Study of Strain Effects
on the Quasiparticle Bands and Effective Masses in Silicon.” Advances in Condensed
Matter Physics, vol. 2015, 453125, Hindawi, 2015, doi:10.1155/2015/453125.
short: M. Bouhassoune, A. Schindlmayr, Advances in Condensed Matter Physics 2015
(2015).
date_created: 2020-08-27T20:45:37Z
date_updated: 2022-02-04T13:41:37Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1155/2015/453125
external_id:
isi:
- '000350656500001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:42:44Z
date_updated: 2020-08-30T14:45:29Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18540'
file_name: 453125.pdf
file_size: 560248
relation: main_file
title: Ab initio study of strain effects on the quasiparticle bands and effective
masses in silicon
file_date_updated: 2020-08-30T14:45:29Z
has_accepted_license: '1'
intvolume: ' 2015'
isi: '1'
language:
- iso: eng
oa: '1'
publication: Advances in Condensed Matter Physics
publication_identifier:
eissn:
- 1687-8124
issn:
- 1687-8108
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Ab initio study of strain effects on the quasiparticle bands and effective
masses in silicon
type: journal_article
user_id: '458'
volume: 2015
year: '2015'
...
---
_id: '18471'
abstract:
- lang: eng
text: Collective spin excitations form a fundamental class of excitations in magnetic
materials. As their energy reaches down to only a few meV, they are present at
all temperatures and substantially influence the properties of magnetic systems.
To study the spin excitations in solids from first principles, we have developed
a computational scheme based on many-body perturbation theory within the full-potential
linearized augmented plane-wave (FLAPW) method. The main quantity of interest
is the dynamical transverse spin susceptibility or magnetic response function,
from which magnetic excitations, including single-particle spin-flip Stoner excitations
and collective spin-wave modes as well as their lifetimes, can be obtained. In
order to describe spin waves we include appropriate vertex corrections in the
form of a multiple-scattering T matrix, which describes the coupling of electrons
and holes with different spins. The electron–hole interaction incorporates the
screening of the many-body system within the random-phase approximation. To reduce
the numerical cost in evaluating the four-point T matrix, we exploit a transformation
to maximally localized Wannier functions that takes advantage of the short spatial
range of electronic correlation in the partially filled d or f orbitals of magnetic
materials. The theory and the implementation are discussed in detail. In particular,
we show how the magnetic response function can be evaluated for arbitrary k points.
This enables the calculation of smooth dispersion curves, allowing one to study
fine details in the k dependence of the spin-wave spectra. We also demonstrate
how spatial and time-reversal symmetry can be exploited to accelerate substantially
the computation of the four-point quantities. As an illustration, we present spin-wave
spectra and dispersions for the elementary ferromagnet bcc Fe, B2-type tetragonal
FeCo, and CrO2 calculated with our scheme. The results are in good agreement with
available experimental data.
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Mathias
full_name: Müller, Mathias
last_name: Müller
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: 'Friedrich C, Şaşıoğlu E, Müller M, Schindlmayr A, Blügel S. Spin excitations
in solids from many-body perturbation theory. In: Di Valentin C, Botti S, Cococcioni
M, eds. First Principles Approaches to Spectroscopic Properties of Complex
Materials. Vol 347. Topics in Current Chemistry. Berlin, Heidelberg: Springer;
2014:259-301. doi:10.1007/128_2013_518'
apa: 'Friedrich, C., Şaşıoğlu, E., Müller, M., Schindlmayr, A., & Blügel, S.
(2014). Spin excitations in solids from many-body perturbation theory. In C. Di
Valentin, S. Botti, & M. Cococcioni (Eds.), First Principles Approaches
to Spectroscopic Properties of Complex Materials (Vol. 347, pp. 259–301).
Berlin, Heidelberg: Springer. https://doi.org/10.1007/128_2013_518'
bibtex: '@inbook{Friedrich_Şaşıoğlu_Müller_Schindlmayr_Blügel_2014, place={Berlin,
Heidelberg}, series={ Topics in Current Chemistry}, title={Spin excitations in
solids from many-body perturbation theory}, volume={347}, DOI={10.1007/128_2013_518},
booktitle={First Principles Approaches to Spectroscopic Properties of Complex
Materials}, publisher={Springer}, author={Friedrich, Christoph and Şaşıoğlu, Ersoy
and Müller, Mathias and Schindlmayr, Arno and Blügel, Stefan}, editor={Di Valentin,
Cristiana and Botti, Silvana and Cococcioni, MatteoEditors}, year={2014}, pages={259–301},
collection={ Topics in Current Chemistry} }'
chicago: 'Friedrich, Christoph, Ersoy Şaşıoğlu, Mathias Müller, Arno Schindlmayr,
and Stefan Blügel. “Spin Excitations in Solids from Many-Body Perturbation Theory.”
In First Principles Approaches to Spectroscopic Properties of Complex Materials,
edited by Cristiana Di Valentin, Silvana Botti, and Matteo Cococcioni, 347:259–301. Topics
in Current Chemistry. Berlin, Heidelberg: Springer, 2014. https://doi.org/10.1007/128_2013_518.'
ieee: 'C. Friedrich, E. Şaşıoğlu, M. Müller, A. Schindlmayr, and S. Blügel, “Spin
excitations in solids from many-body perturbation theory,” in First Principles
Approaches to Spectroscopic Properties of Complex Materials, vol. 347, C.
Di Valentin, S. Botti, and M. Cococcioni, Eds. Berlin, Heidelberg: Springer, 2014,
pp. 259–301.'
mla: Friedrich, Christoph, et al. “Spin Excitations in Solids from Many-Body Perturbation
Theory.” First Principles Approaches to Spectroscopic Properties of Complex
Materials, edited by Cristiana Di Valentin et al., vol. 347, Springer, 2014,
pp. 259–301, doi:10.1007/128_2013_518.
short: 'C. Friedrich, E. Şaşıoğlu, M. Müller, A. Schindlmayr, S. Blügel, in: C.
Di Valentin, S. Botti, M. Cococcioni (Eds.), First Principles Approaches to Spectroscopic
Properties of Complex Materials, Springer, Berlin, Heidelberg, 2014, pp. 259–301.'
date_created: 2020-08-27T21:00:45Z
date_updated: 2022-01-06T06:53:34Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1007/128_2013_518
editor:
- first_name: Cristiana
full_name: Di Valentin, Cristiana
last_name: Di Valentin
- first_name: Silvana
full_name: Botti, Silvana
last_name: Botti
- first_name: Matteo
full_name: Cococcioni, Matteo
last_name: Cococcioni
external_id:
isi:
- '000356811000008'
pmid:
- '24577607'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:19:57Z
date_updated: 2020-08-30T14:48:45Z
description: © 2014 Springer-Verlag, Berlin, Heidelberg
file_id: '18584'
file_name: Friedrich2014_Chapter_SpinExcitationsInSolidsFromMan.pdf
file_size: 1061365
relation: main_file
title: Spin excitations in solids from many-body perturbation theory
file_date_updated: 2020-08-30T14:48:45Z
has_accepted_license: '1'
intvolume: ' 347'
isi: '1'
language:
- iso: eng
page: 259-301
place: Berlin, Heidelberg
pmid: '1'
publication: First Principles Approaches to Spectroscopic Properties of Complex Materials
publication_identifier:
eisbn:
- 978-3-642-55068-3
eissn:
- 1436-5049
isbn:
- 978-3-642-55067-6
issn:
- 0340-1022
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: ' Topics in Current Chemistry'
status: public
title: Spin excitations in solids from many-body perturbation theory
type: book_chapter
user_id: '458'
volume: 347
year: '2014'
...
---
_id: '18472'
abstract:
- lang: eng
text: Many-body perturbation theory is a well-established ab initio electronic-structure
method based on Green functions. Although computationally more demanding than
density functional theory, it has the distinct advantage that the exact expressions
for all relevant observables, including the ground-state total energy, in terms
of the Green function are known explicitly. The most important application, however,
lies in the calculation of excited states, whose energies correspond directly
to the poles of the Green function in the complex frequency plane. The accuracy
of results obtained within this framework is only limited by the choice of the
exchange-correlation self-energy, which must still be approximated in actual implementations.
In this respect, the GW approximation has proved highly successful for systems
governed by the Coulomb interaction. It yields band structures of solids, including
the band gaps of semiconductors, as well as atomic and molecular ionization energies
in very good quantitative agreement with experimental photoemission data.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. The GW approximation for the electronic self-energy. In: Bach
V, Delle Site L, eds. Many-Electron Approaches in Physics, Chemistry and Mathematics.
Vol 29. Mathematical Physics Studies. Cham: Springer; 2014:343-357. doi:10.1007/978-3-319-06379-9_19'
apa: 'Schindlmayr, A. (2014). The GW approximation for the electronic self-energy.
In V. Bach & L. Delle Site (Eds.), Many-Electron Approaches in Physics,
Chemistry and Mathematics (Vol. 29, pp. 343–357). Cham: Springer. https://doi.org/10.1007/978-3-319-06379-9_19'
bibtex: '@inbook{Schindlmayr_2014, place={Cham}, series={ Mathematical Physics Studies},
title={The GW approximation for the electronic self-energy}, volume={29}, DOI={10.1007/978-3-319-06379-9_19},
booktitle={Many-Electron Approaches in Physics, Chemistry and Mathematics}, publisher={Springer},
author={Schindlmayr, Arno}, editor={Bach, Volker and Delle Site, LuigiEditors},
year={2014}, pages={343–357}, collection={ Mathematical Physics Studies} }'
chicago: 'Schindlmayr, Arno. “The GW Approximation for the Electronic Self-Energy.”
In Many-Electron Approaches in Physics, Chemistry and Mathematics, edited
by Volker Bach and Luigi Delle Site, 29:343–57. Mathematical Physics Studies.
Cham: Springer, 2014. https://doi.org/10.1007/978-3-319-06379-9_19.'
ieee: 'A. Schindlmayr, “The GW approximation for the electronic self-energy,” in
Many-Electron Approaches in Physics, Chemistry and Mathematics, vol. 29,
V. Bach and L. Delle Site, Eds. Cham: Springer, 2014, pp. 343–357.'
mla: Schindlmayr, Arno. “The GW Approximation for the Electronic Self-Energy.” Many-Electron
Approaches in Physics, Chemistry and Mathematics, edited by Volker Bach and
Luigi Delle Site, vol. 29, Springer, 2014, pp. 343–57, doi:10.1007/978-3-319-06379-9_19.
short: 'A. Schindlmayr, in: V. Bach, L. Delle Site (Eds.), Many-Electron Approaches
in Physics, Chemistry and Mathematics, Springer, Cham, 2014, pp. 343–357.'
date_created: 2020-08-27T21:11:43Z
date_updated: 2022-01-06T06:53:34Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1007/978-3-319-06379-9_19
editor:
- first_name: Volker
full_name: Bach, Volker
last_name: Bach
- first_name: Luigi
full_name: Delle Site, Luigi
last_name: Delle Site
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:25:10Z
date_updated: 2020-08-30T14:50:18Z
description: © 2014 Springer International Publishing, Switzerland
file_id: '18585'
file_name: Schindlmayr2014_Chapter_TheGWApproximationForTheElectr.pdf
file_size: 309579
relation: main_file
title: The GW approximation for the electronic self-energy
file_date_updated: 2020-08-30T14:50:18Z
has_accepted_license: '1'
intvolume: ' 29'
language:
- iso: eng
page: 343-357
place: Cham
publication: Many-Electron Approaches in Physics, Chemistry and Mathematics
publication_identifier:
eisbn:
- 978-3-319-06379-9
eissn:
- 2352-3905
isbn:
- 978-3-319-06378-2
issn:
- 0921-3767
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: ' Mathematical Physics Studies'
status: public
title: The GW approximation for the electronic self-energy
type: book_chapter
user_id: '458'
volume: 29
year: '2014'
...
---
_id: '18473'
abstract:
- lang: eng
text: We investigate the band dispersion and related electronic properties of picene
single crystals within the GW approximation for the electronic self-energy. The
width of the upper highest occupied molecular orbital (HOMOu) band along the Γ–Y
direction, corresponding to the b crystal axis in real space along which the molecules
are stacked, is determined to be 0.60 eV and thus 0.11 eV larger than the value
obtained from density-functional theory. As in our recent study of rubrene using
the same methodology [S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev.
B 88, 115438 (2013)], this increase in the bandwidth is due to the strong variation
of the GW self-energy correction across the Brillouin zone, which in turn reflects
the increasing hybridization of the HOMOu states of neighboring picene molecules
from Γ to Y. In contrast, the width of the lower HOMO (HOMOl) band along Γ–Y remains
almost unchanged, consistent with the fact that the HOMOl(Γ) and HOMOl(Y) states
exhibit the same degree of hybridization, so that the nodal structure of the wave
functions and the matrix elements of the self-energy correction are very similar.
article_number: 05FY02
article_type: original
author:
- first_name: Susumu
full_name: Yanagisawa, Susumu
last_name: Yanagisawa
- first_name: Yoshitada
full_name: Morikawa, Yoshitada
last_name: Morikawa
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Yanagisawa S, Morikawa Y, Schindlmayr A. Theoretical investigation of the band
structure of picene single crystals within the GW approximation. Japanese Journal
of Applied Physics. 2014;53(5S1). doi:10.7567/jjap.53.05fy02
apa: Yanagisawa, S., Morikawa, Y., & Schindlmayr, A. (2014). Theoretical investigation
of the band structure of picene single crystals within the GW approximation. Japanese
Journal of Applied Physics, 53(5S1). https://doi.org/10.7567/jjap.53.05fy02
bibtex: '@article{Yanagisawa_Morikawa_Schindlmayr_2014, title={Theoretical investigation
of the band structure of picene single crystals within the GW approximation},
volume={53}, DOI={10.7567/jjap.53.05fy02},
number={5S105FY02}, journal={Japanese Journal of Applied Physics}, publisher={IOP
Publishing and The Japan Society of Applied Physics}, author={Yanagisawa, Susumu
and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2014} }'
chicago: Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “Theoretical
Investigation of the Band Structure of Picene Single Crystals within the GW Approximation.”
Japanese Journal of Applied Physics 53, no. 5S1 (2014). https://doi.org/10.7567/jjap.53.05fy02.
ieee: S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “Theoretical investigation
of the band structure of picene single crystals within the GW approximation,”
Japanese Journal of Applied Physics, vol. 53, no. 5S1, 2014.
mla: Yanagisawa, Susumu, et al. “Theoretical Investigation of the Band Structure
of Picene Single Crystals within the GW Approximation.” Japanese Journal of
Applied Physics, vol. 53, no. 5S1, 05FY02, IOP Publishing and The Japan Society
of Applied Physics, 2014, doi:10.7567/jjap.53.05fy02.
short: S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Japanese Journal of Applied Physics
53 (2014).
date_created: 2020-08-27T21:21:24Z
date_updated: 2022-01-06T06:53:34Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.7567/jjap.53.05fy02
external_id:
isi:
- '000338316200158'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:28:20Z
date_updated: 2020-08-30T14:52:27Z
description: © 2014 The Japan Society of Applied Physics
file_id: '18579'
file_name: Yanagisawa_2014_Jpn._J._Appl._Phys._53_05FY02.pdf
file_size: 588607
relation: main_file
title: Theoretical investigation of the band structure of picene single crystals
within the GW approximation
file_date_updated: 2020-08-30T14:52:27Z
has_accepted_license: '1'
intvolume: ' 53'
isi: '1'
issue: 5S1
language:
- iso: eng
publication: Japanese Journal of Applied Physics
publication_identifier:
eissn:
- 1347-4065
issn:
- 0021-4922
publication_status: published
publisher: IOP Publishing and The Japan Society of Applied Physics
quality_controlled: '1'
status: public
title: Theoretical investigation of the band structure of picene single crystals within
the GW approximation
type: journal_article
user_id: '458'
volume: 53
year: '2014'
...
---
_id: '18474'
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation.
In: Blügel S, Helbig N, Meden V, Wortmann D, eds. Computing Solids: Models,
Ab Initio Methods and Supercomputing. Vol 74. Key Technologies. Jülich: Forschungszentrum
Jülich; 2014:A4.1-A4.21.'
apa: 'Friedrich, C., & Schindlmayr, A. (2014). Many-body perturbation theory:
The GW approximation. In S. Blügel, N. Helbig, V. Meden, & D. Wortmann (Eds.),
Computing Solids: Models, ab initio Methods and Supercomputing (Vol. 74,
p. A4.1-A4.21). Jülich: Forschungszentrum Jülich.'
bibtex: '@inbook{Friedrich_Schindlmayr_2014, place={Jülich}, series={Key Technologies},
title={Many-body perturbation theory: The GW approximation}, volume={74}, booktitle={Computing
Solids: Models, ab initio Methods and Supercomputing}, publisher={Forschungszentrum
Jülich}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Blügel,
Stefan and Helbig, Nicole and Meden, Volker and Wortmann, DanielEditors}, year={2014},
pages={A4.1-A4.21}, collection={Key Technologies} }'
chicago: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” In Computing Solids: Models, Ab Initio Methods and Supercomputing,
edited by Stefan Blügel, Nicole Helbig, Volker Meden, and Daniel Wortmann, 74:A4.1-A4.21.
Key Technologies. Jülich: Forschungszentrum Jülich, 2014.'
ieee: 'C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,”
in Computing Solids: Models, ab initio Methods and Supercomputing, vol.
74, S. Blügel, N. Helbig, V. Meden, and D. Wortmann, Eds. Jülich: Forschungszentrum
Jülich, 2014, p. A4.1-A4.21.'
mla: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” Computing Solids: Models, Ab Initio Methods and Supercomputing,
edited by Stefan Blügel et al., vol. 74, Forschungszentrum Jülich, 2014, p. A4.1-A4.21.'
short: 'C. Friedrich, A. Schindlmayr, in: S. Blügel, N. Helbig, V. Meden, D. Wortmann
(Eds.), Computing Solids: Models, Ab Initio Methods and Supercomputing, Forschungszentrum
Jülich, Jülich, 2014, p. A4.1-A4.21.'
conference:
end_date: 2014-03-21
location: Jülich
name: 45th Spring School of the Institute of Solid State Research
start_date: 2014-03-10
date_created: 2020-08-27T21:40:39Z
date_updated: 2022-01-06T06:53:35Z
ddc:
- '530'
department:
- _id: '296'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Nicole
full_name: Helbig, Nicole
last_name: Helbig
- first_name: Volker
full_name: Meden, Volker
last_name: Meden
- first_name: Daniel
full_name: Wortmann, Daniel
last_name: Wortmann
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T10:57:49Z
date_updated: 2022-01-06T06:53:34Z
description: © 2014 Forschungszentrum Jülich
file_id: '19876'
file_name: A4-Friedrich.pdf
file_size: 718521
relation: main_file
title: 'Many-body perturbation theory: The GW approximation'
file_date_updated: 2022-01-06T06:53:34Z
has_accepted_license: '1'
intvolume: ' 74'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/8540
oa: '1'
page: A4.1-A4.21
place: Jülich
publication: 'Computing Solids: Models, ab initio Methods and Supercomputing'
publication_identifier:
isbn:
- 978-3-89336-912-6
issn:
- 1866-1807
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Key Technologies
status: public
title: 'Many-body perturbation theory: The GW approximation'
type: book_chapter
user_id: '458'
volume: 74
year: '2014'
...
---
_id: '18475'
abstract:
- lang: eng
text: The frequency-dependent dielectric function and the second-order polarizability
tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
are based on the electronic structure obtained from density-functional theory.
The subsequent application of the GW approximation to account for quasiparticle
effects and the solution of the Bethe–Salpeter equation yield a dielectric function
for the stoichiometric material that slightly overestimates the absorption onset
and the oscillator strength in comparison with experimental measurements. Calculations
at the level of the independent-particle approximation indicate that these deficiencies
are at least partially related to the neglect of intrinsic defects typical for
the congruent material. The second-order polarizability calculated within the
independent-particle approximation predicts strong nonlinear coefficients for
photon energies above 1.5 eV. The comparison with measured data suggests that
self-energy effects improve the agreement between experiment and theory. The intrinsic
defects of congruent samples reduce the optical nonlinearities, in particular
for the 21 and 31 tensor components, further improving the agreement with measured
data.
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Marc
full_name: Landmann, Marc
last_name: Landmann
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Nora Jenny
full_name: Vollmers, Nora Jenny
last_name: Vollmers
- first_name: Rebecca
full_name: Hölscher, Rebecca
last_name: Hölscher
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Yanlu
full_name: Li, Yanlu
last_name: Li
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function
and second-order polarizability tensor from massively parallel ab initio calculations.
In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science
and Engineering ‘13. Transactions of the High Performance Computing Center,
Stuttgart. Cham: Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8'
apa: 'Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers,
N. J., … Schmidt, W. G. (2013). Lithium niobate dielectric function and second-order
polarizability tensor from massively parallel ab initio calculations. In W. E.
Nagel, D. H. Kröner, & M. M. Resch (Eds.), High Performance Computing in
Science and Engineering ‘13 (pp. 93–104). Cham: Springer. https://doi.org/10.1007/978-3-319-02165-2_8'
bibtex: '@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et
al._2013, place={Cham}, series={Transactions of the High Performance Computing
Center, Stuttgart}, title={Lithium niobate dielectric function and second-order
polarizability tensor from massively parallel ab initio calculations}, DOI={10.1007/978-3-319-02165-2_8},
booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer},
author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone
and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias
and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner,
Dietmar H. and Resch, Michael M.Editors}, year={2013}, pages={93–104}, collection={Transactions
of the High Performance Computing Center, Stuttgart} }'
chicago: 'Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls,
Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function
and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.”
In High Performance Computing in Science and Engineering ‘13, edited by
Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions
of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. https://doi.org/10.1007/978-3-319-02165-2_8.'
ieee: 'A. Riefer et al., “Lithium niobate dielectric function and second-order
polarizability tensor from massively parallel ab initio calculations,” in High
Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner,
and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.'
mla: Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order
Polarizability Tensor from Massively Parallel Ab Initio Calculations.” High
Performance Computing in Science and Engineering ‘13, edited by Wolfgang E.
Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
short: 'A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers,
R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in:
W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science
and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.'
date_created: 2020-08-27T21:48:43Z
date_updated: 2022-01-06T06:53:35Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
doi: 10.1007/978-3-319-02165-2_8
editor:
- first_name: Wolfgang E.
full_name: Nagel, Wolfgang E.
last_name: Nagel
- first_name: Dietmar H.
full_name: Kröner, Dietmar H.
last_name: Kröner
- first_name: Michael M.
full_name: Resch, Michael M.
last_name: Resch
external_id:
isi:
- '000360004100009'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:34:44Z
date_updated: 2020-08-30T14:57:36Z
description: © 2013 Springer International Publishing, Switzerland
file_id: '18586'
file_name: Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf
file_size: 517819
relation: main_file
title: Lithium niobate dielectric function and second-order polarizability tensor
from massively parallel ab initio calculations
file_date_updated: 2020-08-30T14:57:36Z
has_accepted_license: '1'
isi: '1'
language:
- iso: eng
page: 93-104
place: Cham
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: High Performance Computing in Science and Engineering ‘13
publication_identifier:
eisbn:
- 978-3-319-02165-2
isbn:
- 978-3-319-02164-5
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: Transactions of the High Performance Computing Center, Stuttgart
status: public
title: Lithium niobate dielectric function and second-order polarizability tensor
from massively parallel ab initio calculations
type: book_chapter
user_id: '458'
year: '2013'
...
---
_id: '18476'
abstract:
- lang: eng
text: We investigate the band dispersion and relevant electronic properties of rubrene
single crystals within the GW approximation. Due to the self-energy correction,
the dispersion of the highest occupied molecular orbital (HOMO) band increases
by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the
generalized gradient approximation, and the effective hole mass consequently decreases.
The resulting value of 0.90 times the electron rest mass along the Γ-Y direction
in the Brillouin zone is closer to experimental measurements than that obtained
from density-functional theory. The enhanced bandwidth is explained in terms of
the intermolecular hybridization of the HOMO(Y) wave function along the stacking
direction of the molecules. Overall, our results support the bandlike interpretation
of charge-carrier transport in rubrene.
article_number: '115438'
article_type: original
author:
- first_name: Susumu
full_name: Yanagisawa, Susumu
last_name: Yanagisawa
- first_name: Yoshitada
full_name: Morikawa, Yoshitada
last_name: Morikawa
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Yanagisawa S, Morikawa Y, Schindlmayr A. HOMO band dispersion of crystalline
rubrene: Effects of self-energy corrections within the GW approximation. Physical
Review B. 2013;88(11). doi:10.1103/PhysRevB.88.115438'
apa: 'Yanagisawa, S., Morikawa, Y., & Schindlmayr, A. (2013). HOMO band dispersion
of crystalline rubrene: Effects of self-energy corrections within the GW approximation.
Physical Review B, 88(11). https://doi.org/10.1103/PhysRevB.88.115438'
bibtex: '@article{Yanagisawa_Morikawa_Schindlmayr_2013, title={HOMO band dispersion
of crystalline rubrene: Effects of self-energy corrections within the GW approximation},
volume={88}, DOI={10.1103/PhysRevB.88.115438},
number={11115438}, journal={Physical Review B}, publisher={American Physical Society},
author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2013}
}'
chicago: 'Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “HOMO Band
Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the
GW Approximation.” Physical Review B 88, no. 11 (2013). https://doi.org/10.1103/PhysRevB.88.115438.'
ieee: 'S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “HOMO band dispersion of
crystalline rubrene: Effects of self-energy corrections within the GW approximation,”
Physical Review B, vol. 88, no. 11, 2013.'
mla: 'Yanagisawa, Susumu, et al. “HOMO Band Dispersion of Crystalline Rubrene: Effects
of Self-Energy Corrections within the GW Approximation.” Physical Review B,
vol. 88, no. 11, 115438, American Physical Society, 2013, doi:10.1103/PhysRevB.88.115438.'
short: S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Physical Review B 88 (2013).
date_created: 2020-08-27T21:59:44Z
date_updated: 2022-01-06T06:53:36Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1103/PhysRevB.88.115438
external_id:
isi:
- '000325175600010'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:01:50Z
date_updated: 2020-08-30T14:58:43Z
description: © 2013 American Physical Society
file_id: '18477'
file_name: PhysRevB.88.115438.pdf
file_size: 4438475
relation: main_file
title: 'HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections
within the GW approximation'
file_date_updated: 2020-08-30T14:58:43Z
has_accepted_license: '1'
intvolume: ' 88'
isi: '1'
issue: '11'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections
within the GW approximation'
type: journal_article
user_id: '458'
volume: 88
year: '2013'
...
---
_id: '13525'
abstract:
- lang: eng
text: The frequency-dependent dielectric function and the second-order polarizability
tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
are based on the electronic structure obtained from density-functional theory.
The subsequent application of the GW approximation to account for quasiparticle
effects and the solution of the Bethe-Salpeter equation for the stoichiometric
material yield a dielectric function that slightly overestimates the absorption
onset and the oscillator strength in comparison with experimental measurements.
Calculations at the level of the independent-particle approximation indicate that
these deficiencies are, at least, partially related to the neglect of intrinsic
defects typical for the congruent material. The second-order polarizability calculated
within the independent-particle approximation predicts strong nonlinear coefficients
for photon energies above 1.5 eV. The comparison with measured data suggests that
the inclusion of self-energy effects in the nonlinear optical response leads to
a better agreement with experiments. The intrinsic defects of congruent samples
reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components,
further improving the agreement between experiments and theory.
article_number: '195208'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric
and congruent lithium niobate from first-principles calculations. Physical
Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
apa: Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical
response of stoichiometric and congruent lithium niobate from first-principles
calculations. Physical Review B, 87(19). https://doi.org/10.1103/PhysRevB.87.195208
bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations},
volume={87}, DOI={10.1103/PhysRevB.87.195208},
number={19195208}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf
Gero}, year={2013} }'
chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt.
“Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles
Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
ieee: A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations,”
Physical Review B, vol. 87, no. 19, 2013.
mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
Niobate from First-Principles Calculations.” Physical Review B, vol. 87,
no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
date_created: 2019-09-30T14:11:18Z
date_updated: 2022-01-06T06:51:38Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
doi: 10.1103/PhysRevB.87.195208
external_id:
isi:
- '000319391000002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:06:46Z
date_updated: 2020-08-30T14:53:40Z
description: © 2013 American Physical Society
file_id: '18478'
file_name: PhysRevB.87.195208.pdf
file_size: 791961
relation: main_file
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
file_date_updated: 2020-08-30T14:53:40Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
type: journal_article
user_id: '458'
volume: 87
year: '2013'
...
---
_id: '18479'
abstract:
- lang: eng
text: The GW approximation for the electronic self-energy is an important tool for
the quantitative prediction of excited states in solids, but its mathematical
exploration is hampered by the fact that it must, in general, be evaluated numerically
even for very simple systems. In this paper I describe a nontrivial model consisting
of two electrons on the surface of a sphere, interacting with the normal long-range
Coulomb potential, and show that the GW self-energy, in the absence of self-consistency,
can in fact be derived completely analytically in this case. The resulting expression
is subsequently used to analyze the convergence of the energy gap between the
highest occupied and the lowest unoccupied quasiparticle orbital with respect
to the total number of states included in the spectral summations. The asymptotic
formula for the truncation error obtained in this way, whose dominant contribution
is proportional to the cutoff energy to the power −3/2, may be adapted to extrapolate
energy gaps in other systems.
article_number: '075104'
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schindlmayr A. Analytic evaluation of the electronic self-energy in the GW
approximation for two electrons on a sphere. Physical Review B. 2013;87(7).
doi:10.1103/PhysRevB.87.075104
apa: Schindlmayr, A. (2013). Analytic evaluation of the electronic self-energy in
the GW approximation for two electrons on a sphere. Physical Review B,
87(7), Article 075104. https://doi.org/10.1103/PhysRevB.87.075104
bibtex: '@article{Schindlmayr_2013, title={Analytic evaluation of the electronic
self-energy in the GW approximation for two electrons on a sphere}, volume={87},
DOI={10.1103/PhysRevB.87.075104},
number={7075104}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno}, year={2013} }'
chicago: Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in
the GW Approximation for Two Electrons on a Sphere.” Physical Review B
87, no. 7 (2013). https://doi.org/10.1103/PhysRevB.87.075104.
ieee: 'A. Schindlmayr, “Analytic evaluation of the electronic self-energy in the
GW approximation for two electrons on a sphere,” Physical Review B, vol.
87, no. 7, Art. no. 075104, 2013, doi: 10.1103/PhysRevB.87.075104.'
mla: Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the
GW Approximation for Two Electrons on a Sphere.” Physical Review B, vol.
87, no. 7, 075104, American Physical Society, 2013, doi:10.1103/PhysRevB.87.075104.
short: A. Schindlmayr, Physical Review B 87 (2013).
date_created: 2020-08-27T22:09:04Z
date_updated: 2022-11-11T06:41:32Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1103/PhysRevB.87.075104
external_id:
arxiv:
- '1302.6368'
isi:
- '000314682500002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T10:01:56Z
date_updated: 2020-08-30T14:54:49Z
description: © 2013 American Physical Society
file_id: '18541'
file_name: PhysRevB.87.075104.pdf
file_size: 229196
relation: main_file
title: Analytic evaluation of the electronic self-energy in the GW approximation
for two electrons on a sphere
file_date_updated: 2020-08-30T14:54:49Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Analytic evaluation of the electronic self-energy in the GW approximation for
two electrons on a sphere
type: journal_article
user_id: '458'
volume: 87
year: '2013'
...
---
_id: '18542'
abstract:
- lang: eng
text: 'We present recent advances in numerical implementations of hybrid functionals
and the GW approximation within the full-potential linearized augmented-plane-wave
(FLAPW) method. The former is an approximation for the exchange–correlation contribution
to the total energy functional in density-functional theory, and the latter is
an approximation for the electronic self-energy in the framework of many-body
perturbation theory. All implementations employ the mixed product basis, which
has evolved into a versatile basis for the products of wave functions, describing
the incoming and outgoing states of an electron that is scattered by interacting
with another electron. It can thus be used for representing the nonlocal potential
in hybrid functionals as well as the screened interaction and related quantities
in GW calculations. In particular, the six-dimensional space integrals of the
Hamiltonian exchange matrix elements (and exchange self-energy) decompose into
sums over vector–matrix–vector products, which can be evaluated easily. The correlation
part of the GW self-energy, which contains a time or frequency dependence, is
calculated on the imaginary frequency axis with a subsequent analytic continuation
to the real axis or, alternatively, by a direct frequency convolution of the Green
function G and the dynamically screened Coulomb interaction W along a contour
integration path that avoids the poles of the Green function. Hybrid-functional
and GW calculations are notoriously computationally expensive. We present a number
of tricks that reduce the computational cost considerably, including the use of
spatial and time-reversal symmetries, modifications of the mixed product basis
with the aim to optimize it for the correlation self-energy and another modification
that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials
around the point of divergence at k=0, and a nested density and density-matrix
convergence scheme for hybrid-functional calculations. We show CPU timings for
prototype semiconductors and illustrative results for GdN and ZnO. '
article_number: '293201'
article_type: review
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Markus
full_name: Betzinger, Markus
last_name: Betzinger
- first_name: Martin
full_name: Schlipf, Martin
last_name: Schlipf
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Betzinger M, Schlipf M, Blügel S, Schindlmayr A. Hybrid functionals
and GW approximation in the FLAPW method. Journal of Physics: Condensed Matter.
2012;24(29). doi:10.1088/0953-8984/24/29/293201'
apa: 'Friedrich, C., Betzinger, M., Schlipf, M., Blügel, S., & Schindlmayr,
A. (2012). Hybrid functionals and GW approximation in the FLAPW method. Journal
of Physics: Condensed Matter, 24(29). https://doi.org/10.1088/0953-8984/24/29/293201'
bibtex: '@article{Friedrich_Betzinger_Schlipf_Blügel_Schindlmayr_2012, title={Hybrid
functionals and GW approximation in the FLAPW method}, volume={24}, DOI={10.1088/0953-8984/24/29/293201},
number={29293201}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Friedrich, Christoph and Betzinger, Markus and Schlipf, Martin
and Blügel, Stefan and Schindlmayr, Arno}, year={2012} }'
chicago: 'Friedrich, Christoph, Markus Betzinger, Martin Schlipf, Stefan Blügel,
and Arno Schindlmayr. “Hybrid Functionals and GW Approximation in the FLAPW Method.”
Journal of Physics: Condensed Matter 24, no. 29 (2012). https://doi.org/10.1088/0953-8984/24/29/293201.'
ieee: 'C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid
functionals and GW approximation in the FLAPW method,” Journal of Physics:
Condensed Matter, vol. 24, no. 29, 2012.'
mla: 'Friedrich, Christoph, et al. “Hybrid Functionals and GW Approximation in the
FLAPW Method.” Journal of Physics: Condensed Matter, vol. 24, no. 29, 293201,
IOP Publishing, 2012, doi:10.1088/0953-8984/24/29/293201.'
short: 'C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, A. Schindlmayr, Journal
of Physics: Condensed Matter 24 (2012).'
date_created: 2020-08-28T10:14:44Z
date_updated: 2022-01-06T06:53:37Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1088/0953-8984/24/29/293201
external_id:
isi:
- '000306270700001'
pmid:
- '22773268'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:30:29Z
date_updated: 2020-08-30T15:00:14Z
description: © 2012 IOP Publishing Ltd
file_id: '18580'
file_name: Friedrich_2012_J._Phys. _Condens._Matter_24_293201.pdf
file_size: 1059896
relation: main_file
title: Hybrid functionals and GW approximation in the FLAPW method
file_date_updated: 2020-08-30T15:00:14Z
has_accepted_license: '1'
intvolume: ' 24'
isi: '1'
issue: '29'
language:
- iso: eng
pmid: '1'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Hybrid functionals and GW approximation in the FLAPW method
type: journal_article
user_id: '458'
volume: 24
year: '2012'
...
---
_id: '4091'
abstract:
- lang: eng
text: 'We present a nonequilibrium ab initio method for calculating nonlinear and
nonlocal optical effects in metallic slabs with a thickness of several nanometers.
The numerical analysis is based on the full solution of the time‐dependent Kohn–Sham
equations for a jellium system and allows to study the optical response of metal
electrons subject to arbitrarily shaped intense light pulses. We find a strong
localization of the generated second‐harmonic current in the surface regions of
the slabs. '
article_type: original
author:
- first_name: Mathias
full_name: Wand, Mathias
last_name: Wand
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: Wand M, Schindlmayr A, Meier T, Förstner J. Simulation of the ultrafast nonlinear
optical response of metal slabs. Physica Status Solidi B. 2011;248(4):887-891.
doi:10.1002/pssb.201001219
apa: Wand, M., Schindlmayr, A., Meier, T., & Förstner, J. (2011). Simulation
of the ultrafast nonlinear optical response of metal slabs. Physica Status
Solidi B, 248(4), 887–891. https://doi.org/10.1002/pssb.201001219
bibtex: '@article{Wand_Schindlmayr_Meier_Förstner_2011, title={Simulation of the
ultrafast nonlinear optical response of metal slabs}, volume={248}, DOI={10.1002/pssb.201001219},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Wand,
Mathias and Schindlmayr, Arno and Meier, Torsten and Förstner, Jens}, year={2011},
pages={887–891} }'
chicago: 'Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Simulation
of the Ultrafast Nonlinear Optical Response of Metal Slabs.” Physica Status
Solidi B 248, no. 4 (2011): 887–91. https://doi.org/10.1002/pssb.201001219.'
ieee: 'M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Simulation of the ultrafast
nonlinear optical response of metal slabs,” Physica Status Solidi B, vol.
248, no. 4, pp. 887–891, 2011, doi: 10.1002/pssb.201001219.'
mla: Wand, Mathias, et al. “Simulation of the Ultrafast Nonlinear Optical Response
of Metal Slabs.” Physica Status Solidi B, vol. 248, no. 4, Wiley-VCH, 2011,
pp. 887–91, doi:10.1002/pssb.201001219.
short: M. Wand, A. Schindlmayr, T. Meier, J. Förstner, Physica Status Solidi B 248
(2011) 887–891.
date_created: 2018-08-23T09:53:38Z
date_updated: 2023-01-27T13:08:08Z
ddc:
- '530'
department:
- _id: '293'
- _id: '230'
- _id: '296'
- _id: '15'
- _id: '170'
doi: 10.1002/pssb.201001219
external_id:
isi:
- '000288856300020'
file:
- access_level: closed
content_type: application/pdf
creator: hclaudia
date_created: 2018-08-23T09:55:13Z
date_updated: 2020-08-30T15:01:30Z
description: © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '4092'
file_name: 2011 Wand,Schindlmayr,Meier,Förstner_Simulation of the ultrafast nonlinear
optical response of metal slabs.pdf
file_size: 739579
relation: main_file
title: Simulation of the ultrafast optical response of metal slabs
file_date_updated: 2020-08-30T15:01:30Z
has_accepted_license: '1'
intvolume: ' 248'
isi: '1'
issue: '4'
keyword:
- tet_topic_shg
language:
- iso: eng
page: 887-891
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Simulation of the ultrafast nonlinear optical response of metal slabs
type: journal_article
user_id: '16199'
volume: 248
year: '2011'
...
---
_id: '4048'
abstract:
- lang: eng
text: We present an ab-initio method for calculating nonlinear and nonlocal optical
effects in metallic slabs with sub-wavelength thickness. We find a strong localization
of the second-harmonic current at the metal-vacuum interface.
article_number: JTuI59
author:
- first_name: Mathias
full_name: Wand, Mathias
last_name: Wand
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: "Wand M, Schindlmayr A, Meier T, Förstner J. Theoretical approach to the ultrafast
nonlinear optical response of metal slabs. In: CLEO:2011 - Laser Applications
to Photonic Applications\t. OSA Technical Digest. Optical Society of America;
2011. doi:10.1364/CLEO_AT.2011.JTuI59"
apa: "Wand, M., Schindlmayr, A., Meier, T., & Förstner, J. (2011). Theoretical
approach to the ultrafast nonlinear optical response of metal slabs. CLEO:2011
- Laser Applications to Photonic Applications\t, Article JTuI59. Conference
on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States. https://doi.org/10.1364/CLEO_AT.2011.JTuI59"
bibtex: "@inproceedings{Wand_Schindlmayr_Meier_Förstner_2011, series={OSA Technical
Digest}, title={Theoretical approach to the ultrafast nonlinear optical response
of metal slabs}, DOI={10.1364/CLEO_AT.2011.JTuI59},
number={JTuI59}, booktitle={CLEO:2011 - Laser Applications to Photonic Applications\t},
publisher={Optical Society of America}, author={Wand, Mathias and Schindlmayr,
Arno and Meier, Torsten and Förstner, Jens}, year={2011}, collection={OSA Technical
Digest} }"
chicago: "Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Theoretical
Approach to the Ultrafast Nonlinear Optical Response of Metal Slabs.” In CLEO:2011
- Laser Applications to Photonic Applications\t. OSA Technical Digest. Optical
Society of America, 2011. https://doi.org/10.1364/CLEO_AT.2011.JTuI59."
ieee: 'M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Theoretical approach
to the ultrafast nonlinear optical response of metal slabs,” presented at the
Conference on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States,
2011, doi: 10.1364/CLEO_AT.2011.JTuI59.'
mla: "Wand, Mathias, et al. “Theoretical Approach to the Ultrafast Nonlinear Optical
Response of Metal Slabs.” CLEO:2011 - Laser Applications to Photonic Applications\t,
JTuI59, Optical Society of America, 2011, doi:10.1364/CLEO_AT.2011.JTuI59."
short: "M. Wand, A. Schindlmayr, T. Meier, J. Förstner, in: CLEO:2011 - Laser Applications
to Photonic Applications\t, Optical Society of America, 2011."
conference:
end_date: 2011-05-06
location: Baltimore, Maryland, United States
name: Conference on Lasers and Electro-Optics 2011
start_date: 2011-05-01
date_created: 2018-08-22T10:35:41Z
date_updated: 2023-04-20T14:55:23Z
ddc:
- '530'
department:
- _id: '293'
- _id: '296'
- _id: '230'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1364/CLEO_AT.2011.JTuI59
external_id:
isi:
- '000295612403066'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:51:37Z
date_updated: 2020-08-30T15:02:29Z
description: © 2011 Optical Society of America
file_id: '18587'
file_name: 05951090.pdf
file_size: 135730
relation: main_file
title: Theoretical approach to the ultrafast nonlinear optical response of metal
slabs
file_date_updated: 2020-08-30T15:02:29Z
has_accepted_license: '1'
isi: '1'
keyword:
- tet_topic_shg
language:
- iso: eng
publication: "CLEO:2011 - Laser Applications to Photonic Applications\t"
publication_identifier:
eisbn:
- 978-1-55752-911-4
isbn:
- 978-1-4577-1223-4
issn:
- 2160-8989
publication_status: published
publisher: Optical Society of America
series_title: OSA Technical Digest
status: public
title: Theoretical approach to the ultrafast nonlinear optical response of metal slabs
type: conference
user_id: '16199'
year: '2011'
...
---
_id: '18549'
abstract:
- lang: eng
text: We describe the software package SPEX, which allows first-principles calculations
of quasiparticle and collective electronic excitations in solids using techniques
from many-body perturbation theory. The implementation is based on the full-potential
linearized augmented-plane-wave (FLAPW) method, which treats core and valence
electrons on an equal footing and can be applied to a wide range of materials,
including transition metals and rare earths. After a discussion of essential features
that contribute to the high numerical efficiency of the code, we present illustrative
results for quasiparticle band structures calculated within the GW approximation
for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
transitions as well as local-field effects, and spin-wave spectra of itinerant
ferromagnets. In all cases the inclusion of many-body correlation terms leads
to very good quantitative agreement with experimental spectroscopies.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: 'Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
of electronic excitations in solids with SPEX. In: Dolg FM, ed. Modern and
Universal First-Principles Methods for Many-Electron Systems in Chemistry and
Physics. Vol 3. Progress in Physical Chemistry. München: Oldenbourg; 2010:67-78.
doi:10.1524/9783486711639.67'
apa: 'Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. In F. M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in
Chemistry and Physics (Vol. 3, pp. 67–78). München: Oldenbourg. https://doi.org/10.1524/9783486711639.67'
bibtex: '@inbook{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, place={München}, series={Progress
in Physical Chemistry}, title={First-principles calculation of electronic excitations
in solids with SPEX}, volume={3}, DOI={10.1524/9783486711639.67},
booktitle={Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics}, publisher={Oldenbourg}, author={Schindlmayr, Arno and
Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, editor={Dolg, Franz
MichaelEditor}, year={2010}, pages={67–78}, collection={Progress in Physical Chemistry}
}'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
In Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics, edited by Franz Michael Dolg, 3:67–78. Progress
in Physical Chemistry. München: Oldenbourg, 2010. https://doi.org/10.1524/9783486711639.67.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” in Modern and Universal
First-Principles Methods for Many-Electron Systems in Chemistry and Physics,
vol. 3, F. M. Dolg, Ed. München: Oldenbourg, 2010, pp. 67–78.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Modern and Universal First-Principles Methods for Many-Electron
Systems in Chemistry and Physics, edited by Franz Michael Dolg, vol. 3, Oldenbourg,
2010, pp. 67–78, doi:10.1524/9783486711639.67.
short: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, in: F.M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry
and Physics, Oldenbourg, München, 2010, pp. 67–78.'
date_created: 2020-08-28T11:03:04Z
date_updated: 2022-01-06T06:53:37Z
department:
- _id: '296'
doi: 10.1524/9783486711639.67
editor:
- first_name: Franz Michael
full_name: Dolg, Franz Michael
last_name: Dolg
intvolume: ' 3'
language:
- iso: eng
page: 67-78
place: München
publication: Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics
publication_identifier:
eisbn:
- 978-3-486-71163-9
isbn:
- 978-3-486-59827-8
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
series_title: Progress in Physical Chemistry
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: book_chapter
user_id: '458'
volume: 3
year: '2010'
...
---
_id: '18562'
abstract:
- lang: eng
text: "The structural and electronic properties of strained silicon are investigated
quantitatively with ab initio computational methods. For this purpose we combine
densityfunctional theory within the local‐density approximation and the GW approximation
for the electronic self‐energy. From the variation of the total energy as a function
of applied strain we obtain the elastic constants, Poisson ratios and related
structural parameters, taking a possible internal relaxation fully into account.
For biaxial tensile strain in the (001) and (111) planes we then investigate the
effects on the electronic band structure. These strain configurations occur in
epitaxial silicon films grown on SiGe templates along different crystallographic
directions.\r\nThe tetragonal deformation resulting from (001) strain induces
a valley splitting that removes the sixfold degeneracy of the conduction‐band
minimum. Furthermore, strain in any direction causes the band structure to warp.
We present quantitative results for the electron effective mass, derived from
the curvature of the conduction band, as a function of strain and discuss the
implications for the mobility of the charge carriers. The inclusion of proper
self‐energy corrections within the GW approximation in our work not only yields
band gaps in much better agreement with experimental measurements than the localdensity
approximation, but also predicts slightly larger electron effective masses."
article_type: original
author:
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Bouhassoune M, Schindlmayr A. Electronic structure and effective masses in
strained silicon. Physica Status Solidi C. 2010;7(2):460-463. doi:10.1002/pssc.200982470
apa: Bouhassoune, M., & Schindlmayr, A. (2010). Electronic structure and effective
masses in strained silicon. Physica Status Solidi C, 7(2), 460–463.
https://doi.org/10.1002/pssc.200982470
bibtex: '@article{Bouhassoune_Schindlmayr_2010, title={Electronic structure and
effective masses in strained silicon}, volume={7}, DOI={10.1002/pssc.200982470},
number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Bouhassoune,
Mohammed and Schindlmayr, Arno}, year={2010}, pages={460–463} }'
chicago: 'Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and
Effective Masses in Strained Silicon.” Physica Status Solidi C 7, no. 2
(2010): 460–63. https://doi.org/10.1002/pssc.200982470.'
ieee: M. Bouhassoune and A. Schindlmayr, “Electronic structure and effective masses
in strained silicon,” Physica Status Solidi C, vol. 7, no. 2, pp. 460–463,
2010.
mla: Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective
Masses in Strained Silicon.” Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH,
2010, pp. 460–63, doi:10.1002/pssc.200982470.
short: M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.
conference:
end_date: 2009-07-10
location: Weimar
name: 12th International Conference on the Formation of Semiconductor Interfaces
start_date: 2009-07-05
date_created: 2020-08-28T11:35:38Z
date_updated: 2022-01-06T06:53:39Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1002/pssc.200982470
external_id:
isi:
- '000284313000081'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:38:30Z
date_updated: 2020-08-30T15:13:32Z
description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18582'
file_name: pssc.200982470.pdf
file_size: 118792
relation: main_file
title: Electronic structure and effective masses in strained silicon
file_date_updated: 2020-08-30T15:13:32Z
has_accepted_license: '1'
intvolume: ' 7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 460-463
publication: Physica Status Solidi C
publication_identifier:
eissn:
- 1610-1642
issn:
- 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Electronic structure and effective masses in strained silicon
type: journal_article
user_id: '458'
volume: 7
year: '2010'
...
---
_id: '13573'
abstract:
- lang: eng
text: Given the vast range of lithium niobate (LiNbO3) applications, the knowledge
about its electronic and optical properties is surprisingly limited. The direct
band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature
– is concluded from optical experiments. Recent theoretical investigations show
that the electronic band‐structure and optical properties are very sensitive to
quasiparticle and electron‐hole attraction effects, which were included using
the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation
respectively, both based on a model screening function. The calculated fundamental
gap was found to be at least 1 eV larger than the experimental value. To resolve
this discrepancy we performed first‐principles GW calculations for lithium niobate
using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby
we use the parameter‐free random phase approximation for a realistic description
of the nonlocal and energydependent screening. This leads to a band gap of about
4.7 (4.2) eV for ferro(para)‐electric lithium niobate.
article_type: original
author:
- first_name: Christian
full_name: Thierfelder, Christian
last_name: Thierfelder
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap
of lithium niobate? Physica Status Solidi C. 2010;7(2):362-365. doi:10.1002/pssc.200982473
apa: Thierfelder, C., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2010). Do
we know the band gap of lithium niobate? Physica Status Solidi C, 7(2),
362–365. https://doi.org/10.1002/pssc.200982473
bibtex: '@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know
the band gap of lithium niobate?}, volume={7}, DOI={10.1002/pssc.200982473},
number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder,
Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010},
pages={362–365} }'
chicago: 'Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero
Schmidt. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi
C 7, no. 2 (2010): 362–65. https://doi.org/10.1002/pssc.200982473.'
ieee: C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know the
band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no. 2,
pp. 362–365, 2010.
mla: Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?”
Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
short: C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi
C 7 (2010) 362–365.
conference:
end_date: 2009-07-10
location: Weimar
name: 12th International Conference on the Formation of Semiconductor Interfaces
start_date: 2009-07-05
date_created: 2019-10-01T09:18:29Z
date_updated: 2022-01-06T06:51:39Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
doi: 10.1002/pssc.200982473
external_id:
isi:
- '000284313000057'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:39:40Z
date_updated: 2020-08-30T15:07:56Z
description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18583'
file_name: pssc.200982473.pdf
file_size: 212674
relation: main_file
title: Do we know the band gap of lithium niobate?
file_date_updated: 2020-08-30T15:07:56Z
has_accepted_license: '1'
intvolume: ' 7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 362-365
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi C
publication_identifier:
eissn:
- 1610-1642
issn:
- 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Do we know the band gap of lithium niobate?
type: journal_article
user_id: '458'
volume: 7
year: '2010'
...
---
_id: '18560'
abstract:
- lang: eng
text: We present a computational scheme to study spin excitations in magnetic materials
from first principles. The central quantity is the transverse spin susceptibility,
from which the complete excitation spectrum, including single-particle spin-flip
Stoner excitations and collective spin-wave modes, can be obtained. The susceptibility
is derived from many-body perturbation theory and includes dynamic correlation
through a summation over ladder diagrams that describe the coupling of electrons
and holes with opposite spins. In contrast to earlier studies, we do not use a
model potential with adjustable parameters for the electron-hole interaction but
employ the random-phase approximation. To reduce the numerical cost for the calculation
of the four-point scattering matrix we perform a projection onto maximally localized
Wannier functions, which allows us to truncate the matrix efficiently by exploiting
the short spatial range of electronic correlation in the partially filled d or
f orbitals. Our implementation is based on the full-potential linearized augmented-plane-wave
method. Starting from a ground-state calculation within the local-spin-density
approximation (LSDA), we first analyze the matrix elements of the screened Coulomb
potential in the Wannier basis for the 3d transition-metal series. In particular,
we discuss the differences between a constrained nonmagnetic and a proper spin-polarized
treatment for the ferromagnets Fe, Co, and Ni. The spectrum of single-particle
and collective spin excitations in fcc Ni is then studied in detail. The calculated
spin-wave dispersion is in good overall agreement with experimental data and contains
both an acoustic and an optical branch for intermediate wave vectors along the
[100] direction. In addition, we find evidence for a similar double-peak structure
in the spectral function along the [111] direction. To investigate the influence
of static correlation we finally consider LSDA+U as an alternative starting point
and show that, together with an improved description of the Fermi surface, it
yields a more accurate quantitative value for the spin-wave stiffness constant,
which is overestimated in the LSDA.
article_number: '054434'
article_type: original
author:
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Frank
full_name: Freimuth, Frank
last_name: Freimuth
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Şaşıoğlu E, Schindlmayr A, Friedrich C, Freimuth F, Blügel S. Wannier-function
approach to spin excitations in solids. Physical Review B. 2010;81(5).
doi:10.1103/PhysRevB.81.054434
apa: Şaşıoğlu, E., Schindlmayr, A., Friedrich, C., Freimuth, F., & Blügel, S.
(2010). Wannier-function approach to spin excitations in solids. Physical Review
B, 81(5), Article 054434. https://doi.org/10.1103/PhysRevB.81.054434
bibtex: '@article{Şaşıoğlu_Schindlmayr_Friedrich_Freimuth_Blügel_2010, title={Wannier-function
approach to spin excitations in solids}, volume={81}, DOI={10.1103/PhysRevB.81.054434},
number={5054434}, journal={Physical Review B}, publisher={American Physical Society},
author={Şaşıoğlu, Ersoy and Schindlmayr, Arno and Friedrich, Christoph and Freimuth,
Frank and Blügel, Stefan}, year={2010} }'
chicago: Şaşıoğlu, Ersoy, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth,
and Stefan Blügel. “Wannier-Function Approach to Spin Excitations in Solids.”
Physical Review B 81, no. 5 (2010). https://doi.org/10.1103/PhysRevB.81.054434.
ieee: 'E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, “Wannier-function
approach to spin excitations in solids,” Physical Review B, vol. 81, no.
5, Art. no. 054434, 2010, doi: 10.1103/PhysRevB.81.054434.'
mla: Şaşıoğlu, Ersoy, et al. “Wannier-Function Approach to Spin Excitations in Solids.”
Physical Review B, vol. 81, no. 5, 054434, American Physical Society, 2010,
doi:10.1103/PhysRevB.81.054434.
short: E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical
Review B 81 (2010).
date_created: 2020-08-28T11:31:26Z
date_updated: 2022-11-11T06:46:09Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1103/PhysRevB.81.054434
external_id:
arxiv:
- '1002.4897'
isi:
- '000274998000084'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:33:17Z
date_updated: 2020-08-30T15:06:10Z
description: © 2010 American Physical Society
file_id: '18561'
file_name: PhysRevB.81.054434.pdf
file_size: 711970
relation: main_file
title: Wannier-function approach to spin excitations in solids
file_date_updated: 2020-08-30T15:06:10Z
has_accepted_license: '1'
intvolume: ' 81'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Wannier-function approach to spin excitations in solids
type: journal_article
user_id: '458'
volume: 81
year: '2010'
...
---
_id: '18557'
abstract:
- lang: eng
text: We describe the software package SPEX, which allows first-principles calculations
of quasiparticle and collective electronic excitations in solids using techniques
from many-body perturbation theory. The implementation is based on the full-potential
linearized augmented-plane-wave (FLAPW) method, which treats core and valence
electrons on an equal footing and can be applied to a wide range of materials,
including transition metals and rare earths. After a discussion of essential features
that contribute to the high numerical efficiency of the code, we present illustrative
results for quasiparticle band structures calculated within the GW approximation
for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
transitions as well as local-field effects, and spin-wave spectra of itinerant
ferromagnets. In all cases the inclusion of many-body correlation terms leads
to very good quantitative agreement with experimental spectroscopies.
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
of electronic excitations in solids with SPEX. Zeitschrift für Physikalische
Chemie. 2010;224(3-4):357-368. doi:10.1524/zpch.2010.6110
apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. Zeitschrift Für
Physikalische Chemie, 224(3–4), 357–368. https://doi.org/10.1524/zpch.2010.6110
bibtex: '@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles
calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={10.1524/zpch.2010.6110}, number={3–4},
journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr,
Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010},
pages={357–368} }'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
Zeitschrift Für Physikalische Chemie 224, no. 3–4 (2010): 357–68. https://doi.org/10.1524/zpch.2010.6110.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” Zeitschrift für
Physikalische Chemie, vol. 224, no. 3–4, pp. 357–368, 2010, doi: 10.1524/zpch.2010.6110.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Zeitschrift Für Physikalische Chemie, vol. 224, no.
3–4, Oldenbourg, 2010, pp. 357–68, doi:10.1524/zpch.2010.6110.
short: A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische
Chemie 224 (2010) 357–368.
date_created: 2020-08-28T11:20:50Z
date_updated: 2022-11-11T06:42:52Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1524/zpch.2010.6110
external_id:
arxiv:
- '1110.1596'
isi:
- '000281124800006'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:34:10Z
date_updated: 2020-08-30T15:04:39Z
description: © 2010 Oldenbourg Wissenschaftsverlag, München
file_id: '18581'
file_name: zpch.2010.6110.pdf
file_size: 912086
relation: main_file
title: First-principles calculation of electronic excitations in solids with SPEX
file_date_updated: 2020-08-30T15:04:39Z
has_accepted_license: '1'
intvolume: ' 224'
isi: '1'
issue: 3-4
language:
- iso: eng
page: 357-368
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
eissn:
- 2196-7156
issn:
- 0942-9352
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: journal_article
user_id: '458'
volume: 224
year: '2010'
...
---
_id: '18558'
abstract:
- lang: eng
text: We present an implementation of the GW approximation for the electronic self-energy
within the full-potential linearized augmented-plane-wave (FLAPW) method. The
algorithm uses an all-electron mixed product basis for the representation of response
matrices and related quantities. This basis is derived from the FLAPW basis and
is exact for wave-function products. The correlation part of the self-energy is
calculated on the imaginary-frequency axis with a subsequent analytic continuation
to the real axis. As an alternative we can perform the frequency convolution of
the Green function G and the dynamically screened Coulomb interaction W explicitly
by a contour integration. The singularity of the bare and screened interaction
potentials gives rise to a numerically important self-energy contribution, which
we treat analytically to achieve good convergence with respect to the k-point
sampling. As numerical realizations of the GW approximation typically suffer from
the high computational expense required for the evaluation of the nonlocal and
frequency-dependent self-energy, we demonstrate how the algorithm can be made
very efficient by exploiting spatial and time-reversal symmetry as well as by
applying an optimization of the mixed product basis that retains only the numerically
important contributions of the electron-electron interaction. This optimization
step reduces the basis size without compromising the accuracy and accelerates
the code considerably. Furthermore, we demonstrate that one can employ an extrapolar
approximation for high-lying states to reduce the number of empty states that
must be taken into account explicitly in the construction of the polarization
function and the self-energy. We show convergence tests, CPU timings, and results
for prototype semiconductors and insulators as well as ferromagnetic nickel.
article_number: '125102'
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Friedrich C, Blügel S, Schindlmayr A. Efficient implementation of the GW approximation
within the all-electron FLAPW method. Physical Review B. 2010;81(12). doi:10.1103/PhysRevB.81.125102
apa: Friedrich, C., Blügel, S., & Schindlmayr, A. (2010). Efficient implementation
of the GW approximation within the all-electron FLAPW method. Physical Review
B, 81(12), Article 125102. https://doi.org/10.1103/PhysRevB.81.125102
bibtex: '@article{Friedrich_Blügel_Schindlmayr_2010, title={Efficient implementation
of the GW approximation within the all-electron FLAPW method}, volume={81}, DOI={10.1103/PhysRevB.81.125102},
number={12125102}, journal={Physical Review B}, publisher={American Physical Society},
author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2010}
}'
chicago: Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Efficient Implementation
of the GW Approximation within the All-Electron FLAPW Method.” Physical Review
B 81, no. 12 (2010). https://doi.org/10.1103/PhysRevB.81.125102.
ieee: 'C. Friedrich, S. Blügel, and A. Schindlmayr, “Efficient implementation of
the GW approximation within the all-electron FLAPW method,” Physical Review
B, vol. 81, no. 12, Art. no. 125102, 2010, doi: 10.1103/PhysRevB.81.125102.'
mla: Friedrich, Christoph, et al. “Efficient Implementation of the GW Approximation
within the All-Electron FLAPW Method.” Physical Review B, vol. 81, no.
12, 125102, American Physical Society, 2010, doi:10.1103/PhysRevB.81.125102.
short: C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 81 (2010).
date_created: 2020-08-28T11:26:20Z
date_updated: 2023-04-20T14:57:10Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
doi: 10.1103/PhysRevB.81.125102
external_id:
arxiv:
- '1003.0316'
isi:
- '000276248900039'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:29:11Z
date_updated: 2020-08-30T15:06:54Z
description: © 2010 American Physical Society
file_id: '18559'
file_name: PhysRevB.81.125102.pdf
file_size: 330212
relation: main_file
title: Efficient implementation of the GW approximation within the all-electron
FLAPW method
file_date_updated: 2020-08-30T15:06:54Z
has_accepted_license: '1'
intvolume: ' 81'
isi: '1'
issue: '12'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '22761'
relation: other
status: public
status: public
title: Efficient implementation of the GW approximation within the all-electron FLAPW
method
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '18632'
abstract:
- lang: eng
text: "We present measurements of the effective electron mass in biaxial tensile
strained silicon on insulator (SSOI) material with 1.2 GPa stress and in unstrained
SOI. Hall-bar metal oxide semiconductor field effect transistors on 60 nm SSOI
and SOI were fabricated and Shubnikov–de Haas oscillations in the temperature
range of T=0.4–4 K for magnetic fields of B=0–10 T were measured. The effective
electron mass in SSOI and SOI samples was determined as mt=(0.20±0.01)m0. This
result is in excellent agreement with first-principles calculations of the\r\neffective
electron mass in the presence of strain."
article_number: '182101'
article_type: original
author:
- first_name: Sebastian F.
full_name: Feste, Sebastian F.
last_name: Feste
- first_name: Thomas
full_name: Schäpers, Thomas
last_name: Schäpers
- first_name: Dan
full_name: Buca, Dan
last_name: Buca
- first_name: Qing Tai
full_name: Zhao, Qing Tai
last_name: Zhao
- first_name: Joachim
full_name: Knoch, Joachim
last_name: Knoch
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Siegfried
full_name: Mantl, Siegfried
last_name: Mantl
citation:
ama: Feste SF, Schäpers T, Buca D, et al. Measurement of effective electron mass
in biaxial tensile strained silicon on insulator. Applied Physics Letters.
2009;95(18). doi:10.1063/1.3254330
apa: Feste, S. F., Schäpers, T., Buca, D., Zhao, Q. T., Knoch, J., Bouhassoune,
M., … Mantl, S. (2009). Measurement of effective electron mass in biaxial tensile
strained silicon on insulator. Applied Physics Letters, 95(18).
https://doi.org/10.1063/1.3254330
bibtex: '@article{Feste_Schäpers_Buca_Zhao_Knoch_Bouhassoune_Schindlmayr_Mantl_2009,
title={Measurement of effective electron mass in biaxial tensile strained silicon
on insulator}, volume={95}, DOI={10.1063/1.3254330},
number={18182101}, journal={Applied Physics Letters}, publisher={American Institute
of Physics}, author={Feste, Sebastian F. and Schäpers, Thomas and Buca, Dan and
Zhao, Qing Tai and Knoch, Joachim and Bouhassoune, Mohammed and Schindlmayr, Arno
and Mantl, Siegfried}, year={2009} }'
chicago: Feste, Sebastian F., Thomas Schäpers, Dan Buca, Qing Tai Zhao, Joachim
Knoch, Mohammed Bouhassoune, Arno Schindlmayr, and Siegfried Mantl. “Measurement
of Effective Electron Mass in Biaxial Tensile Strained Silicon on Insulator.”
Applied Physics Letters 95, no. 18 (2009). https://doi.org/10.1063/1.3254330.
ieee: S. F. Feste et al., “Measurement of effective electron mass in biaxial
tensile strained silicon on insulator,” Applied Physics Letters, vol. 95,
no. 18, 2009.
mla: Feste, Sebastian F., et al. “Measurement of Effective Electron Mass in Biaxial
Tensile Strained Silicon on Insulator.” Applied Physics Letters, vol. 95,
no. 18, 182101, American Institute of Physics, 2009, doi:10.1063/1.3254330.
short: S.F. Feste, T. Schäpers, D. Buca, Q.T. Zhao, J. Knoch, M. Bouhassoune, A.
Schindlmayr, S. Mantl, Applied Physics Letters 95 (2009).
date_created: 2020-08-28T22:24:30Z
date_updated: 2022-01-06T06:53:49Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1063/1.3254330
external_id:
isi:
- '000271666800034'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:28:31Z
date_updated: 2020-08-30T15:29:43Z
description: © 2009 American Institute of Physics
file_id: '18633'
file_name: 1.3254330.pdf
file_size: 198836
relation: main_file
title: Measurement of effective electron mass in biaxial tensile strained silicon
on insulator
file_date_updated: 2020-08-30T15:29:43Z
has_accepted_license: '1'
intvolume: ' 95'
isi: '1'
issue: '18'
language:
- iso: eng
oa: '1'
publication: Applied Physics Letters
publication_identifier:
eissn:
- 1077-3118
issn:
- 0003-6951
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
status: public
title: Measurement of effective electron mass in biaxial tensile strained silicon
on insulator
type: journal_article
user_id: '458'
volume: 95
year: '2009'
...
---
_id: '18634'
abstract:
- lang: eng
text: A computational method to obtain optical conductivities from first principles
is presented. It exploits a relation between the conductivity and the complex
dielectric function, which is constructed from the full electronic band structure
within the random-phase approximation. In contrast to the Drude model, no empirical
parameters are used. As interband transitions as well as local-field effects are
properly included, the calculated spectra are valid over a wide frequency range.
As an illustration I present quantitative results for selected simple metals,
noble metals, and ferromagnetic transition metals. The implementation is based
on the full-potential linearized augmented-plane-wave method.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. Optical conductivity of metals from first principles. In: Chigrin
DN, ed. Theoretical and Computational Nanophotonics: Proceedings of the 2nd
International Workshop. Vol 1176. AIP Conference Proceedings. American Institute
of Physics; 2009:157-159. doi:10.1063/1.3253897'
apa: 'Schindlmayr, A. (2009). Optical conductivity of metals from first principles.
In D. N. Chigrin (Ed.), Theoretical and Computational Nanophotonics: Proceedings
of the 2nd International Workshop (Vol. 1176, Issue 1, pp. 157–159). American
Institute of Physics. https://doi.org/10.1063/1.3253897'
bibtex: '@inproceedings{Schindlmayr_2009, series={AIP Conference Proceedings}, title={Optical
conductivity of metals from first principles}, volume={1176}, DOI={10.1063/1.3253897},
number={1}, booktitle={Theoretical and Computational Nanophotonics: Proceedings
of the 2nd International Workshop}, publisher={American Institute of Physics},
author={Schindlmayr, Arno}, editor={Chigrin, Dmitry N.}, year={2009}, pages={157–159},
collection={AIP Conference Proceedings} }'
chicago: 'Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.”
In Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, edited by Dmitry N. Chigrin, 1176:157–59. AIP Conference Proceedings.
American Institute of Physics, 2009. https://doi.org/10.1063/1.3253897.'
ieee: 'A. Schindlmayr, “Optical conductivity of metals from first principles,” in
Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, Bad Honnef, 2009, vol. 1176, no. 1, pp. 157–159, doi: 10.1063/1.3253897.'
mla: 'Schindlmayr, Arno. “Optical Conductivity of Metals from First Principles.”
Theoretical and Computational Nanophotonics: Proceedings of the 2nd International
Workshop, edited by Dmitry N. Chigrin, vol. 1176, no. 1, American Institute
of Physics, 2009, pp. 157–59, doi:10.1063/1.3253897.'
short: 'A. Schindlmayr, in: D.N. Chigrin (Ed.), Theoretical and Computational Nanophotonics:
Proceedings of the 2nd International Workshop, American Institute of Physics,
2009, pp. 157–159.'
conference:
end_date: 2009-10-30
location: Bad Honnef
name: Theoretical and Computational Nanophotonics
start_date: 2009-10-28
date_created: 2020-08-28T22:35:13Z
date_updated: 2022-11-11T06:44:03Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1063/1.3253897
editor:
- first_name: Dmitry N.
full_name: Chigrin, Dmitry N.
last_name: Chigrin
external_id:
arxiv:
- '1109.2771'
isi:
- '000280420600055'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T22:42:54Z
date_updated: 2020-08-30T15:19:49Z
description: © 2009 American Institute of Physics
file_id: '18635'
file_name: APC000157.pdf
file_size: 259756
relation: main_file
title: Optical conductivity of metals from first principles
file_date_updated: 2020-08-30T15:19:49Z
has_accepted_license: '1'
intvolume: ' 1176'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
page: 157-159
publication: 'Theoretical and Computational Nanophotonics: Proceedings of the 2nd
International Workshop'
publication_identifier:
eissn:
- 1551-7616
isbn:
- 978-0-7354-0715-2
issn:
- 0094-243X
publication_status: published
publisher: American Institute of Physics
quality_controlled: '1'
series_title: AIP Conference Proceedings
status: public
title: Optical conductivity of metals from first principles
type: conference
user_id: '458'
volume: 1176
year: '2009'
...
---
_id: '18636'
abstract:
- lang: eng
text: We derive formulas for the Coulomb matrix within the full-potential linearized
augmented-plane-wave (FLAPW) method. The Coulomb matrix is a central ingredient
in implementations of many-body perturbation theory, such as the Hartree–Fock
and GW approximations for the electronic self-energy or the random-phase approximation
for the dielectric function. It is represented in the mixed product basis, which
combines numerical muffin-tin functions and interstitial plane waves constructed
from products of FLAPW basis functions. The interstitial plane waves are here
expanded with the Rayleigh formula. The resulting algorithm is very efficient
in terms of both computational cost and accuracy and is superior to an implementation
with the Fourier transform of the step function. In order to allow an analytic
treatment of the divergence at k=0 in reciprocal space, we expand the Coulomb
matrix analytically around this point without resorting to a projection onto plane
waves. Without additional approximations, we then apply a basis transformation
that diagonalizes the Coulomb matrix and confines the divergence to a single eigenvalue.
At the same time, response matrices like the dielectric function separate into
head, wings, and body with the same mathematical properties as in a plane-wave
basis. As an illustration we apply the formulas to electron-energy-loss spectra
(EELS) for nickel at different k vectors including k=0. The convergence of the
spectra towards the result at k=0 is clearly seen. Our all-electron treatment
also allows to include transitions from 3s and 3p core states in the EELS spectrum
that give rise to a shallow peak at high energies and lead to good agreement with
experiment.
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Friedrich C, Schindlmayr A, Blügel S. Efficient calculation of the Coulomb
matrix and its expansion around k=0 within the FLAPW method. Computer Physics
Communications. 2009;180(3):347-359. doi:10.1016/j.cpc.2008.10.009
apa: Friedrich, C., Schindlmayr, A., & Blügel, S. (2009). Efficient calculation
of the Coulomb matrix and its expansion around k=0 within the FLAPW method. Computer
Physics Communications, 180(3), 347–359. https://doi.org/10.1016/j.cpc.2008.10.009
bibtex: '@article{Friedrich_Schindlmayr_Blügel_2009, title={Efficient calculation
of the Coulomb matrix and its expansion around k=0 within the FLAPW method}, volume={180},
DOI={10.1016/j.cpc.2008.10.009},
number={3}, journal={Computer Physics Communications}, publisher={Elsevier}, author={Friedrich,
Christoph and Schindlmayr, Arno and Blügel, Stefan}, year={2009}, pages={347–359}
}'
chicago: 'Friedrich, Christoph, Arno Schindlmayr, and Stefan Blügel. “Efficient
Calculation of the Coulomb Matrix and Its Expansion around K=0 within the FLAPW
Method.” Computer Physics Communications 180, no. 3 (2009): 347–59. https://doi.org/10.1016/j.cpc.2008.10.009.'
ieee: 'C. Friedrich, A. Schindlmayr, and S. Blügel, “Efficient calculation of the
Coulomb matrix and its expansion around k=0 within the FLAPW method,” Computer
Physics Communications, vol. 180, no. 3, pp. 347–359, 2009, doi: 10.1016/j.cpc.2008.10.009.'
mla: Friedrich, Christoph, et al. “Efficient Calculation of the Coulomb Matrix and
Its Expansion around K=0 within the FLAPW Method.” Computer Physics Communications,
vol. 180, no. 3, Elsevier, 2009, pp. 347–59, doi:10.1016/j.cpc.2008.10.009.
short: C. Friedrich, A. Schindlmayr, S. Blügel, Computer Physics Communications
180 (2009) 347–359.
date_created: 2020-08-28T22:50:49Z
date_updated: 2022-11-11T06:47:10Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1016/j.cpc.2008.10.009
external_id:
arxiv:
- '0811.2363'
isi:
- '000264735800002'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T10:35:14Z
date_updated: 2020-10-05T10:41:07Z
description: © 2008 Elsevier B.V.
file_id: '19875'
file_name: 1-s2.0-S0010465508003664-main.pdf
file_size: 311274
relation: main_file
title: Efficient calculation of the Coulomb matrix and its expansion around k=0
within the FLAPW method
file_date_updated: 2020-10-05T10:41:07Z
has_accepted_license: '1'
intvolume: ' 180'
isi: '1'
issue: '3'
language:
- iso: eng
page: 347-359
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: Efficient calculation of the Coulomb matrix and its expansion around k=0 within
the FLAPW method
type: journal_article
user_id: '458'
volume: 180
year: '2009'
...
---
_id: '18564'
abstract:
- lang: eng
text: 'In the context of photoelectron spectroscopy, the GW approach has developed
into the method of choice for computing excitation spectra of weakly correlated
bulk systems and their surfaces. To employ the established computational schemes
that have been developed for three-dimensional crystals, two-dimensional systems
are typically treated in the repeated-slab approach. In this work we critically
examine this approach and identify three important aspects for which the treatment
of long-range screening in two dimensions differs from the bulk: (1) anisotropy
of the macroscopic screening, (2) k-point sampling parallel to the surface, (3)
periodic repetition and slab-slab interaction. For prototypical semiconductor
(silicon) and ionic (NaCl) thin films we quantify the individual contributions
of points (1) to (3) and develop robust and efficient correction schemes derived
from the classic theory of dielectric screening.'
article_number: '235428'
article_type: original
author:
- first_name: Christoph
full_name: Freysoldt, Christoph
last_name: Freysoldt
- first_name: Philipp
full_name: Eggert, Philipp
last_name: Eggert
- first_name: Patrick
full_name: Rinke, Patrick
last_name: Rinke
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: 'Freysoldt C, Eggert P, Rinke P, Schindlmayr A, Scheffler M. Screening in two
dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach. Physical Review B. 2008;77(23). doi:10.1103/PhysRevB.77.235428'
apa: 'Freysoldt, C., Eggert, P., Rinke, P., Schindlmayr, A., & Scheffler, M.
(2008). Screening in two dimensions: GW calculations for surfaces and thin films
using the repeated-slab approach. Physical Review B, 77(23), Article
235428. https://doi.org/10.1103/PhysRevB.77.235428'
bibtex: '@article{Freysoldt_Eggert_Rinke_Schindlmayr_Scheffler_2008, title={Screening
in two dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach}, volume={77}, DOI={10.1103/PhysRevB.77.235428},
number={23235428}, journal={Physical Review B}, publisher={American Physical Society},
author={Freysoldt, Christoph and Eggert, Philipp and Rinke, Patrick and Schindlmayr,
Arno and Scheffler, Matthias}, year={2008} }'
chicago: 'Freysoldt, Christoph, Philipp Eggert, Patrick Rinke, Arno Schindlmayr,
and Matthias Scheffler. “Screening in Two Dimensions: GW Calculations for Surfaces
and Thin Films Using the Repeated-Slab Approach.” Physical Review B 77,
no. 23 (2008). https://doi.org/10.1103/PhysRevB.77.235428.'
ieee: 'C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, and M. Scheffler, “Screening
in two dimensions: GW calculations for surfaces and thin films using the repeated-slab
approach,” Physical Review B, vol. 77, no. 23, Art. no. 235428, 2008, doi:
10.1103/PhysRevB.77.235428.'
mla: 'Freysoldt, Christoph, et al. “Screening in Two Dimensions: GW Calculations
for Surfaces and Thin Films Using the Repeated-Slab Approach.” Physical Review
B, vol. 77, no. 23, 235428, American Physical Society, 2008, doi:10.1103/PhysRevB.77.235428.'
short: C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, M. Scheffler, Physical
Review B 77 (2008).
date_created: 2020-08-28T11:50:14Z
date_updated: 2022-11-11T06:48:18Z
ddc:
- '530'
department:
- _id: '296'
doi: 10.1103/PhysRevB.77.235428
external_id:
arxiv:
- '0801.1714'
isi:
- '000257289500118'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:51:42Z
date_updated: 2020-08-30T15:32:46Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18565'
file_name: PhysRevB.77.235428.pdf
file_size: 286723
relation: main_file
title: 'Screening in two dimensions: GW calculations for surfaces and thin films
using the repeated-slab approach'
file_date_updated: 2020-08-30T15:32:46Z
has_accepted_license: '1'
intvolume: ' 77'
isi: '1'
issue: '23'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'Screening in two dimensions: GW calculations for surfaces and thin films using
the repeated-slab approach'
type: journal_article
user_id: '458'
volume: 77
year: '2008'
...