---
_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: 2025-09-18T13:28:05Z
ddc:
- '530'
department:
- _id: '15'
- _id: '296'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
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'
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'
name: 'TRR 142 - B04: TRR 142 - Subproject B04'
- _id: '168'
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: '16199'
volume: 12
year: '2022'
...
---
_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: 2025-12-05T14:00:04Z
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'
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
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: '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: '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: 2025-12-05T10:07:07Z
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: '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,
Article 3732892. 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,
Art. no. 3732892, 2018, doi: 10.1155/2018/3732892.'
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: 2025-12-16T08:04:17Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
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: '16199'
volume: 2018
year: '2018'
...
---
_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, Article 3981317.
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, Art. no. 3981317, 2017, doi:
10.1155/2017/3981317.'
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: 2025-12-05T09:58:11Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
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
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
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: '16199'
volume: 2017
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), Article 034401. 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, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.'
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: 2025-12-05T10:07:07Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '27'
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: '16199'
volume: 1
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), Article 054406. 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, Art. no. 054406, 2017,
doi: 10.1103/PhysRevMaterials.1.054406.'
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: 2025-12-05T10:14:23Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '27'
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: '16199'
volume: 1
year: '2017'
...
---
_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., Meier, C., & Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical
spectra from many-body calculations. Journal of Physics: Condensed Matter,
29(21), Article 215702. 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, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.'
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: 2025-12-16T11:07:33Z
ddc:
- '530'
department:
- _id: '287'
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '429'
- _id: '27'
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: '16199'
volume: 29
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
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: '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), Article
075205. 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, Art. no. 075205,
2016, doi: 10.1103/PhysRevB.93.075205.'
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: 2025-12-05T09:59:57Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '790'
- _id: '15'
- _id: '35'
- _id: '27'
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
- _id: '52'
name: 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: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
type: journal_article
user_id: '16199'
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, doi: 10.1002/pssb.201552576.'
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: 2025-12-05T09:58:55Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
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
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
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: '16199'
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),
Article 385402. 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, Art. no.
385402, 2015, doi: 10.1088/0953-8984/27/38/385402.'
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: 2025-12-05T10:00:42Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
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
- _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: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory
type: journal_article
user_id: '16199'
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: 2025-12-16T11:08:01Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
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: '16199'
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. 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).
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, Matteo}, 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: 2025-12-16T08:06:12Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '230'
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: '16199'
volume: 347
year: '2014'
...