---
_id: '26627'
abstract:
- lang: eng
text: Many-body perturbation theory based on density-functional theory calculations
is used to determine the quasiparticle band structures and the dielectric functions
of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium
titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found
to widen the transport band gaps of both materials considerably to 5.3 and 5.2
eV, respectively. At the same time, both materials are characterized by strong
exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the
Bethe-Salpeter equation based on the quasiparticle energies results in onsets
of the optical absorption within the range of the measured data.
article_number: '015002'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response
of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384'
apa: 'Neufeld, S., Schindlmayr, A., & Schmidt, W. G. (2022). Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials,
5(1), Article 015002. https://doi.org/10.1088/2515-7639/ac3384'
bibtex: '@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={10.1088/2515-7639/ac3384},
number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022}
}'
chicago: 'Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle
Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics:
Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.'
ieee: 'S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and
optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials,
vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.'
mla: 'Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4
and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP
Publishing, 2022, doi:10.1088/2515-7639/ac3384.'
short: 'S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials
5 (2022).'
date_created: 2021-10-20T13:00:04Z
date_updated: 2023-04-20T14:01:16Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1088/2515-7639/ac3384
external_id:
isi:
- '000721060500001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-11-22T17:57:00Z
date_updated: 2021-11-22T17:57:00Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '27705'
file_name: Neufeld_2022_J._Phys._Mater._5_015002.pdf
file_size: 2687065
relation: main_file
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
file_date_updated: 2021-11-22T17:57:00Z
funded_apc: '1'
has_accepted_license: '1'
intvolume: ' 5'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
type: journal_article
user_id: '16199'
volume: 5
year: '2022'
...
---
_id: '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: '29748'
author:
- first_name: Diana
full_name: Slawig, Diana
last_name: Slawig
- first_name: Markus
full_name: Gruschwitz, Markus
last_name: Gruschwitz
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Christoph
full_name: Tegenkamp, Christoph
last_name: Tegenkamp
citation:
ama: Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction
of PbPc on Hydrogenated Epitaxial Graphene. The Journal of Physical Chemistry
C. 2021;125(36):20087-20093. doi:10.1021/acs.jpcc.1c06320
apa: Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., & Tegenkamp, C. (2021).
Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. The Journal
of Physical Chemistry C, 125(36), 20087–20093. https://doi.org/10.1021/acs.jpcc.1c06320
bibtex: '@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption
and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={10.1021/acs.jpcc.1c06320},
number={36}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann,
Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093}
}'
chicago: 'Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph
Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.”
The Journal of Physical Chemistry C 125, no. 36 (2021): 20087–93. https://doi.org/10.1021/acs.jpcc.1c06320.'
ieee: 'D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption
and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” The Journal of Physical
Chemistry C, vol. 125, no. 36, pp. 20087–20093, 2021, doi: 10.1021/acs.jpcc.1c06320.'
mla: Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial
Graphene.” The Journal of Physical Chemistry C, vol. 125, no. 36, American
Chemical Society (ACS), 2021, pp. 20087–93, doi:10.1021/acs.jpcc.1c06320.
short: D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal
of Physical Chemistry C 125 (2021) 20087–20093.
date_created: 2022-02-03T15:37:32Z
date_updated: 2023-04-20T16:04:22Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
doi: 10.1021/acs.jpcc.1c06320
intvolume: ' 125'
issue: '36'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 20087-20093
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _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: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene
type: journal_article
user_id: '16199'
volume: 125
year: '2021'
...
---
_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: '22881'
author:
- first_name: T. T. Nhung
full_name: Nguyen, T. T. Nhung
last_name: Nguyen
- first_name: T.
full_name: Sollfrank, T.
last_name: Sollfrank
- first_name: C.
full_name: Tegenkamp, C.
last_name: Tegenkamp
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening
and relaxation on weakly coupled two-dimensional heterostructures. Physical
Review B. 2021;103:L201408. doi:10.1103/physrevb.103.l201408
apa: Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., & Gerstmann,
U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional
heterostructures. Physical Review B, 103, L201408. https://doi.org/10.1103/physrevb.103.l201408
bibtex: '@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact
of screening and relaxation on weakly coupled two-dimensional heterostructures},
volume={103}, DOI={10.1103/physrevb.103.l201408},
journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and
Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408}
}'
chicago: 'Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann.
“Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.”
Physical Review B 103 (2021): L201408. https://doi.org/10.1103/physrevb.103.l201408.'
ieee: 'T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann,
“Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,”
Physical Review B, vol. 103, p. L201408, 2021, doi: 10.1103/physrevb.103.l201408.'
mla: Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled
Two-Dimensional Heterostructures.” Physical Review B, vol. 103, 2021, p.
L201408, doi:10.1103/physrevb.103.l201408.
short: T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical
Review B 103 (2021) L201408.
date_created: 2021-07-29T07:09:50Z
date_updated: 2023-04-21T11:24:45Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
doi: 10.1103/physrevb.103.l201408
intvolume: ' 103'
language:
- iso: eng
page: L201408
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 B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Impact of screening and relaxation on weakly coupled two-dimensional heterostructures
type: journal_article
user_id: '171'
volume: 103
year: '2021'
...
---
_id: '22310'
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: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Neufeld S, Bocchini A, Schmidt WG. Potassium titanyl phosphate Z- and Y-cut
surfaces from density-functional theory. Physical Review Materials. Published
online 2021. doi:10.1103/physrevmaterials.5.064407
apa: Neufeld, S., Bocchini, A., & Schmidt, W. G. (2021). Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory. Physical Review Materials.
https://doi.org/10.1103/physrevmaterials.5.064407
bibtex: '@article{Neufeld_Bocchini_Schmidt_2021, title={Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory}, DOI={10.1103/physrevmaterials.5.064407},
journal={Physical Review Materials}, author={Neufeld, Sergej and Bocchini, Adriana
and Schmidt, Wolf Gero}, year={2021} }'
chicago: Neufeld, Sergej, Adriana Bocchini, and Wolf Gero Schmidt. “Potassium Titanyl
Phosphate Z- and Y-Cut Surfaces from Density-Functional Theory.” Physical Review
Materials, 2021. https://doi.org/10.1103/physrevmaterials.5.064407.
ieee: 'S. Neufeld, A. Bocchini, and W. G. Schmidt, “Potassium titanyl phosphate
Z- and Y-cut surfaces from density-functional theory,” Physical Review Materials,
2021, doi: 10.1103/physrevmaterials.5.064407.'
mla: Neufeld, Sergej, et al. “Potassium Titanyl Phosphate Z- and Y-Cut Surfaces
from Density-Functional Theory.” Physical Review Materials, 2021, doi:10.1103/physrevmaterials.5.064407.
short: S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).
date_created: 2021-06-14T17:34:35Z
date_updated: 2023-04-20T14:08:07Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '429'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevmaterials.5.064407
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _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'
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
status: public
title: Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory
type: journal_article
user_id: '16199'
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: '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: '29747'
author:
- first_name: Hans
full_name: Jurgen von Bardeleben, Hans
last_name: Jurgen von Bardeleben
- first_name: Jean-Louis
full_name: Cantin, Jean-Louis
last_name: Cantin
- 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: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
citation:
ama: Jurgen von Bardeleben H, Cantin J-L, Gerstmann U, Schmidt WG, Biktagirov T.
Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center
in 3C-SiC. Nano Letters. 2021;21(19):8119-8125. doi:10.1021/acs.nanolett.1c02564
apa: Jurgen von Bardeleben, H., Cantin, J.-L., Gerstmann, U., Schmidt, W. G., &
Biktagirov, T. (2021). Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon
Line of the NV Center in 3C-SiC. Nano Letters, 21(19), 8119–8125.
https://doi.org/10.1021/acs.nanolett.1c02564
bibtex: '@article{Jurgen von Bardeleben_Cantin_Gerstmann_Schmidt_Biktagirov_2021,
title={Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the
NV Center in 3C-SiC}, volume={21}, DOI={10.1021/acs.nanolett.1c02564},
number={19}, journal={Nano Letters}, publisher={American Chemical Society (ACS)},
author={Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe
and Schmidt, Wolf Gero and Biktagirov, Timur}, year={2021}, pages={8119–8125}
}'
chicago: 'Jurgen von Bardeleben, Hans, Jean-Louis Cantin, Uwe Gerstmann, Wolf Gero
Schmidt, and Timur Biktagirov. “Spin Polarization, Electron–Phonon Coupling, and
Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters 21, no. 19 (2021):
8119–25. https://doi.org/10.1021/acs.nanolett.1c02564.'
ieee: 'H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W. G. Schmidt, and
T. Biktagirov, “Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line
of the NV Center in 3C-SiC,” Nano Letters, vol. 21, no. 19, pp. 8119–8125,
2021, doi: 10.1021/acs.nanolett.1c02564.'
mla: Jurgen von Bardeleben, Hans, et al. “Spin Polarization, Electron–Phonon Coupling,
and Zero-Phonon Line of the NV Center in 3C-SiC.” Nano Letters, vol. 21,
no. 19, American Chemical Society (ACS), 2021, pp. 8119–25, doi:10.1021/acs.nanolett.1c02564.
short: H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov,
Nano Letters 21 (2021) 8119–8125.
date_created: 2022-02-03T15:33:41Z
date_updated: 2025-12-05T14:03:24Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
- _id: '27'
doi: 10.1021/acs.nanolett.1c02564
intvolume: ' 21'
issue: '19'
keyword:
- Mechanical Engineering
- Condensed Matter Physics
- General Materials Science
- General Chemistry
- Bioengineering
language:
- iso: eng
page: 8119-8125
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: '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: Nano Letters
publication_identifier:
issn:
- 1530-6984
- 1530-6992
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV
Center in 3C-SiC
type: journal_article
user_id: '16199'
volume: 21
year: '2021'
...
---
_id: '22010'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Conor
full_name: Hogan, Conor
last_name: Hogan
- first_name: Susi
full_name: Lindner, Susi
last_name: Lindner
- first_name: Stephan
full_name: Appelfeller, Stephan
last_name: Appelfeller
- first_name: Holger
full_name: Eisele, Holger
last_name: Eisele
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Mario
full_name: Dähne, Mario
last_name: Dähne
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Martin
full_name: Franz, Martin
last_name: Franz
citation:
ama: Aldahhak H, Hogan C, Lindner S, et al. Electronic structure of the Si(111)3×3R30∘−B
surface from theory and photoemission spectroscopy. Physical Review B.
2021;103:035303. doi:10.1103/physrevb.103.035303
apa: Aldahhak, H., Hogan, C., Lindner, S., Appelfeller, S., Eisele, H., Schmidt,
W. G., Dähne, M., Gerstmann, U., & Franz, M. (2021). Electronic structure
of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy. Physical
Review B, 103, 035303. https://doi.org/10.1103/physrevb.103.035303
bibtex: '@article{Aldahhak_Hogan_Lindner_Appelfeller_Eisele_Schmidt_Dähne_Gerstmann_Franz_2021,
title={Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission
spectroscopy}, volume={103}, DOI={10.1103/physrevb.103.035303},
journal={Physical Review B}, author={Aldahhak, Hazem and Hogan, Conor and Lindner,
Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne,
Mario and Gerstmann, Uwe and Franz, Martin}, year={2021}, pages={035303} }'
chicago: 'Aldahhak, Hazem, Conor Hogan, Susi Lindner, Stephan Appelfeller, Holger
Eisele, Wolf Gero Schmidt, Mario Dähne, Uwe Gerstmann, and Martin Franz. “Electronic
Structure of the Si(111)3×3R30∘−B Surface from Theory and Photoemission Spectroscopy.”
Physical Review B 103 (2021): 035303. https://doi.org/10.1103/physrevb.103.035303.'
ieee: 'H. Aldahhak et al., “Electronic structure of the Si(111)3×3R30∘−B
surface from theory and photoemission spectroscopy,” Physical Review B,
vol. 103, p. 035303, 2021, doi: 10.1103/physrevb.103.035303.'
mla: Aldahhak, Hazem, et al. “Electronic Structure of the Si(111)3×3R30∘−B Surface
from Theory and Photoemission Spectroscopy.” Physical Review B, vol. 103,
2021, p. 035303, doi:10.1103/physrevb.103.035303.
short: H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt,
M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.
date_created: 2021-05-06T12:53:14Z
date_updated: 2025-12-05T13:58:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
- _id: '27'
doi: 10.1103/physrevb.103.035303
intvolume: ' 103'
language:
- iso: eng
page: '035303'
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'
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission
spectroscopy
type: journal_article
user_id: '16199'
volume: 103
year: '2021'
...
---
_id: '17067'
article_number: '100480'
author:
- first_name: Eugen
full_name: Speiser, Eugen
last_name: Speiser
- first_name: Norbert
full_name: Esser, Norbert
last_name: Esser
- first_name: Benedikt
full_name: Halbig, Benedikt
last_name: Halbig
- first_name: Jean
full_name: Geurts, Jean
last_name: Geurts
- 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: Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman
spectroscopy on adsorbate-induced low-dimensional surface structures. Surface
Science Reports. 2020;75(1). doi:10.1016/j.surfrep.2020.100480
apa: Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., & Sanna,
S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional
surface structures. Surface Science Reports, 75(1), Article 100480.
https://doi.org/10.1016/j.surfrep.2020.100480
bibtex: '@article{Speiser_Esser_Halbig_Geurts_Schmidt_Sanna_2020, title={Vibrational
Raman spectroscopy on adsorbate-induced low-dimensional surface structures}, volume={75},
DOI={10.1016/j.surfrep.2020.100480},
number={1100480}, journal={Surface Science Reports}, author={Speiser, Eugen and
Esser, Norbert and Halbig, Benedikt and Geurts, Jean and Schmidt, Wolf Gero and
Sanna, Simone}, year={2020} }'
chicago: Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero
Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced
Low-Dimensional Surface Structures.” Surface Science Reports 75, no. 1
(2020). https://doi.org/10.1016/j.surfrep.2020.100480.
ieee: 'E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna,
“Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,”
Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.'
mla: Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced
Low-Dimensional Surface Structures.” Surface Science Reports, vol. 75,
no. 1, 100480, 2020, doi:10.1016/j.surfrep.2020.100480.
short: E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface
Science Reports 75 (2020).
date_created: 2020-05-29T09:52:49Z
date_updated: 2023-04-20T14:17:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '429'
- _id: '230'
- _id: '35'
doi: 10.1016/j.surfrep.2020.100480
intvolume: ' 75'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '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'
publication: Surface Science Reports
publication_identifier:
issn:
- 0167-5729
publication_status: published
status: public
title: Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface
structures
type: journal_article
user_id: '16199'
volume: 75
year: '2020'
...
---
_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: '17068'
author:
- first_name: Christian
full_name: Braun, Christian
last_name: Braun
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: J.
full_name: Plaickner, J.
last_name: Plaickner
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: N.
full_name: Esser, N.
last_name: Esser
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Braun C, Neufeld S, Gerstmann U, et al. Vibration-Driven Self-Doping of Dangling-Bond
Wires on Si(553)-Au Surfaces. Physical Review Letters. 2020;124(14). doi:10.1103/physrevlett.124.146802
apa: Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E.,
Esser, N., & Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond
Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14).
https://doi.org/10.1103/physrevlett.124.146802
bibtex: '@article{Braun_Neufeld_Gerstmann_Sanna_Plaickner_Speiser_Esser_Schmidt_2020,
title={Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces},
volume={124}, DOI={10.1103/physrevlett.124.146802},
number={14}, journal={Physical Review Letters}, author={Braun, Christian and Neufeld,
Sergej and Gerstmann, Uwe and Sanna, S. and Plaickner, J. and Speiser, E. and
Esser, N. and Schmidt, Wolf Gero}, year={2020} }'
chicago: Braun, Christian, Sergej Neufeld, Uwe Gerstmann, S. Sanna, J. Plaickner,
E. Speiser, N. Esser, and Wolf Gero Schmidt. “Vibration-Driven Self-Doping of
Dangling-Bond Wires on Si(553)-Au Surfaces.” Physical Review Letters 124,
no. 14 (2020). https://doi.org/10.1103/physrevlett.124.146802.
ieee: 'C. Braun et al., “Vibration-Driven Self-Doping of Dangling-Bond Wires
on Si(553)-Au Surfaces,” Physical Review Letters, vol. 124, no. 14, 2020,
doi: 10.1103/physrevlett.124.146802.'
mla: Braun, Christian, et al. “Vibration-Driven Self-Doping of Dangling-Bond Wires
on Si(553)-Au Surfaces.” Physical Review Letters, vol. 124, no. 14, 2020,
doi:10.1103/physrevlett.124.146802.
short: C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N.
Esser, W.G. Schmidt, Physical Review Letters 124 (2020).
date_created: 2020-05-29T09:54:43Z
date_updated: 2025-12-05T13:59:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/physrevlett.124.146802
intvolume: ' 124'
issue: '14'
language:
- iso: eng
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'
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
publication: Physical Review Letters
publication_identifier:
issn:
- 0031-9007
- 1079-7114
publication_status: published
status: public
title: Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces
type: journal_article
user_id: '16199'
volume: 124
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: '29746'
article_number: '155107'
author:
- first_name: C. W.
full_name: Nicholson, C. W.
last_name: Nicholson
- first_name: M.
full_name: Puppin, M.
last_name: Puppin
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Marvin
full_name: Krenz, Marvin
id: '52309'
last_name: Krenz
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: L.
full_name: Rettig, L.
last_name: Rettig
- first_name: R.
full_name: Ernstorfer, R.
last_name: Ernstorfer
- first_name: M.
full_name: Wolf, M.
last_name: Wolf
citation:
ama: Nicholson CW, Puppin M, Lücke A, et al. Excited-state band mapping and momentum-resolved
ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based
time- and angle-resolved photoemission spectroscopy. Physical Review B.
2019;99(15). doi:10.1103/physrevb.99.155107
apa: Nicholson, C. W., Puppin, M., Lücke, A., Gerstmann, U., Krenz, M., Schmidt,
W. G., Rettig, L., Ernstorfer, R., & Wolf, M. (2019). Excited-state band mapping
and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated
with XUV-based time- and angle-resolved photoemission spectroscopy. Physical
Review B, 99(15), Article 155107. https://doi.org/10.1103/physrevb.99.155107
bibtex: '@article{Nicholson_Puppin_Lücke_Gerstmann_Krenz_Schmidt_Rettig_Ernstorfer_Wolf_2019,
title={Excited-state band mapping and momentum-resolved ultrafast population dynamics
in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission
spectroscopy}, volume={99}, DOI={10.1103/physrevb.99.155107},
number={15155107}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Nicholson, C. W. and Puppin, M. and Lücke, A. and Gerstmann, Uwe
and Krenz, Marvin and Schmidt, Wolf Gero and Rettig, L. and Ernstorfer, R. and
Wolf, M.}, year={2019} }'
chicago: Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf
Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping
and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated
with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” Physical
Review B 99, no. 15 (2019). https://doi.org/10.1103/physrevb.99.155107.
ieee: 'C. W. Nicholson et al., “Excited-state band mapping and momentum-resolved
ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based
time- and angle-resolved photoemission spectroscopy,” Physical Review B,
vol. 99, no. 15, Art. no. 155107, 2019, doi: 10.1103/physrevb.99.155107.'
mla: Nicholson, C. W., et al. “Excited-State Band Mapping and Momentum-Resolved
Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based
Time- and Angle-Resolved Photoemission Spectroscopy.” Physical Review B,
vol. 99, no. 15, 155107, American Physical Society (APS), 2019, doi:10.1103/physrevb.99.155107.
short: C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt,
L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).
date_created: 2022-02-03T15:26:06Z
date_updated: 2023-04-20T14:22:46Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevb.99.155107
intvolume: ' 99'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _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'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Excited-state band mapping and momentum-resolved ultrafast population dynamics
in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission
spectroscopy
type: journal_article
user_id: '16199'
volume: 99
year: '2019'
...
---
_id: '10015'
author:
- first_name: Christof
full_name: Dues, Christof
last_name: Dues
- 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: Dues C, Schmidt WG, Sanna S. Water Splitting Reaction at Polar Lithium Niobate
Surfaces. ACS Omega. Published online 2019:3850-3859. doi:10.1021/acsomega.8b03271
apa: Dues, C., Schmidt, W. G., & Sanna, S. (2019). Water Splitting Reaction
at Polar Lithium Niobate Surfaces. ACS Omega, 3850–3859. https://doi.org/10.1021/acsomega.8b03271
bibtex: '@article{Dues_Schmidt_Sanna_2019, title={Water Splitting Reaction at Polar
Lithium Niobate Surfaces}, DOI={10.1021/acsomega.8b03271},
journal={ACS Omega}, author={Dues, Christof and Schmidt, Wolf Gero and Sanna,
Simone}, year={2019}, pages={3850–3859} }'
chicago: Dues, Christof, Wolf Gero Schmidt, and Simone Sanna. “Water Splitting Reaction
at Polar Lithium Niobate Surfaces.” ACS Omega, 2019, 3850–59. https://doi.org/10.1021/acsomega.8b03271.
ieee: 'C. Dues, W. G. Schmidt, and S. Sanna, “Water Splitting Reaction at Polar
Lithium Niobate Surfaces,” ACS Omega, pp. 3850–3859, 2019, doi: 10.1021/acsomega.8b03271.'
mla: Dues, Christof, et al. “Water Splitting Reaction at Polar Lithium Niobate Surfaces.”
ACS Omega, 2019, pp. 3850–59, doi:10.1021/acsomega.8b03271.
short: C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.
date_created: 2019-05-29T07:15:06Z
date_updated: 2023-04-20T14:21:28Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
doi: 10.1021/acsomega.8b03271
funded_apc: '1'
language:
- iso: eng
page: 3850-3859
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: ACS Omega
publication_identifier:
issn:
- 2470-1343
- 2470-1343
publication_status: published
status: public
title: Water Splitting Reaction at Polar Lithium Niobate Surfaces
type: journal_article
user_id: '16199'
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: '13429'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: https://orcid.org/0000-0002-2134-3075
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- 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: 'Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies
in KTP calculated from first principles. Journal of Physics: Condensed Matter.
2019;31:385401. doi:10.1088/1361-648x/ab295c'
apa: 'Bocchini, A., Neufeld, S., Gerstmann, U., & Schmidt, W. G. (2019). Oxygen
and potassium vacancies in KTP calculated from first principles. Journal of
Physics: Condensed Matter, 31, 385401. https://doi.org/10.1088/1361-648x/ab295c'
bibtex: '@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium
vacancies in KTP calculated from first principles}, volume={31}, DOI={10.1088/1361-648x/ab295c},
journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and
Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401}
}'
chicago: 'Bocchini, Adriana, Sergej Neufeld, Uwe Gerstmann, and Wolf Gero Schmidt.
“Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” Journal
of Physics: Condensed Matter 31 (2019): 385401. https://doi.org/10.1088/1361-648x/ab295c.'
ieee: 'A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. Schmidt, “Oxygen and potassium
vacancies in KTP calculated from first principles,” Journal of Physics: Condensed
Matter, vol. 31, p. 385401, 2019, doi: 10.1088/1361-648x/ab295c.'
mla: 'Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated
from First Principles.” Journal of Physics: Condensed Matter, vol. 31,
2019, p. 385401, doi:10.1088/1361-648x/ab295c.'
short: 'A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics:
Condensed Matter 31 (2019) 385401.'
date_created: 2019-09-20T12:22:27Z
date_updated: 2023-04-21T11:37:48Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
doi: 10.1088/1361-648x/ab295c
intvolume: ' 31'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '385401'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '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'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Oxygen and potassium vacancies in KTP calculated from first principles
type: journal_article
user_id: '171'
volume: 31
year: '2019'
...
---
_id: '10013'
abstract:
- lang: eng
text: 'Ultrafast nonequilibrium dynamics offer a route to study the microscopic
interactions that govern macroscopic behavior. In particular, photoinduced phase
transitions (PIPTs) in solids provide a test case for how forces, and the resulting
atomic motion along a reaction coordinate, originate from a nonequilibrium population
of excited electronic states. Using femtosecond photoemission, we obtain access
to the transient electronic structure during an ultrafast PIPT in a model system:
indium nanowires on a silicon(111) surface. We uncover a detailed reaction pathway,
allowing a direct comparison with the dynamics predicted by ab initio simulations.
This further reveals the crucial role played by localized photoholes in shaping
the potential energy landscape and enables a combined momentum- and real-space
description of PIPTs, including the ultrafast formation of chemical bonds.'
author:
- first_name: C. W.
full_name: Nicholson, C. W.
last_name: Nicholson
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: M.
full_name: Puppin, M.
last_name: Puppin
- first_name: L.
full_name: Rettig, L.
last_name: Rettig
- first_name: R.
full_name: Ernstorfer, R.
last_name: Ernstorfer
- first_name: M.
full_name: Wolf, M.
last_name: Wolf
citation:
ama: 'Nicholson CW, Lücke A, Schmidt WG, et al. Beyond the molecular movie: Dynamics
of bands and bonds during a photoinduced phase transition. Science. 2018:821-825.
doi:10.1126/science.aar4183'
apa: 'Nicholson, C. W., Lücke, A., Schmidt, W. G., Puppin, M., Rettig, L., Ernstorfer,
R., & Wolf, M. (2018). Beyond the molecular movie: Dynamics of bands and bonds
during a photoinduced phase transition. Science, 821–825. https://doi.org/10.1126/science.aar4183'
bibtex: '@article{Nicholson_Lücke_Schmidt_Puppin_Rettig_Ernstorfer_Wolf_2018, title={Beyond
the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition},
DOI={10.1126/science.aar4183},
journal={Science}, author={Nicholson, C. W. and Lücke, A. and Schmidt, Wolf Gero
and Puppin, M. and Rettig, L. and Ernstorfer, R. and Wolf, M.}, year={2018}, pages={821–825}
}'
chicago: 'Nicholson, C. W., A. Lücke, Wolf Gero Schmidt, M. Puppin, L. Rettig, R.
Ernstorfer, and M. Wolf. “Beyond the Molecular Movie: Dynamics of Bands and Bonds
during a Photoinduced Phase Transition.” Science, 2018, 821–25. https://doi.org/10.1126/science.aar4183.'
ieee: 'C. W. Nicholson et al., “Beyond the molecular movie: Dynamics of bands
and bonds during a photoinduced phase transition,” Science, pp. 821–825,
2018.'
mla: 'Nicholson, C. W., et al. “Beyond the Molecular Movie: Dynamics of Bands and
Bonds during a Photoinduced Phase Transition.” Science, 2018, pp. 821–25,
doi:10.1126/science.aar4183.'
short: C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer,
M. Wolf, Science (2018) 821–825.
date_created: 2019-05-29T06:46:27Z
date_updated: 2022-01-06T06:50:22Z
department:
- _id: '15'
doi: 10.1126/science.aar4183
language:
- iso: eng
page: 821-825
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Science
publication_identifier:
issn:
- 0036-8075
- 1095-9203
publication_status: published
status: public
title: 'Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced
phase transition'
type: journal_article
user_id: '16199'
year: '2018'
...