---
_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:
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name: 'TRR 142: TRR 142'
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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: '37713'
author:
- first_name: Fadis F.
full_name: Murzakhanov, Fadis F.
last_name: Murzakhanov
- first_name: Georgy Vladimirovich
full_name: Mamin, Georgy Vladimirovich
last_name: Mamin
- first_name: Sergei Borisovich
full_name: Orlinskii, Sergei Borisovich
last_name: Orlinskii
- 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
- first_name: Igor
full_name: Aharonovich, Igor
last_name: Aharonovich
- first_name: Andreas
full_name: Gottscholl, Andreas
last_name: Gottscholl
- first_name: Andreas
full_name: Sperlich, Andreas
last_name: Sperlich
- first_name: Vladimir
full_name: Dyakonov, Vladimir
last_name: Dyakonov
- first_name: Victor A.
full_name: Soltamov, Victor A.
last_name: Soltamov
citation:
ama: Murzakhanov FF, Mamin GV, Orlinskii SB, et al. Electron–Nuclear Coherent Coupling
and Nuclear Spin Readout through Optically Polarized VB–
Spin States in hBN. Nano Letters. 2022;22(7):2718-2724. doi:10.1021/acs.nanolett.1c04610
apa: Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt,
W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov,
V., & Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear
Spin Readout through Optically Polarized VB– Spin States
in hBN. Nano Letters, 22(7), 2718–2724. https://doi.org/10.1021/acs.nanolett.1c04610
bibtex: '@article{Murzakhanov_Mamin_Orlinskii_Gerstmann_Schmidt_Biktagirov_Aharonovich_Gottscholl_Sperlich_Dyakonov_et
al._2022, title={Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through
Optically Polarized VB– Spin States in hBN}, volume={22},
DOI={10.1021/acs.nanolett.1c04610},
number={7}, journal={Nano Letters}, publisher={American Chemical Society (ACS)},
author={Murzakhanov, Fadis F. and Mamin, Georgy Vladimirovich and Orlinskii, Sergei
Borisovich and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur and
Aharonovich, Igor and Gottscholl, Andreas and Sperlich, Andreas and Dyakonov,
Vladimir and et al.}, year={2022}, pages={2718–2724} }'
chicago: 'Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii,
Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear
Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB–
Spin States in HBN.” Nano Letters 22, no. 7 (2022): 2718–24. https://doi.org/10.1021/acs.nanolett.1c04610.'
ieee: 'F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and
Nuclear Spin Readout through Optically Polarized VB– Spin
States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi:
10.1021/acs.nanolett.1c04610.'
mla: Murzakhanov, Fadis F., et al. “Electron–Nuclear Coherent Coupling and Nuclear
Spin Readout through Optically Polarized VB– Spin States
in HBN.” Nano Letters, vol. 22, no. 7, American Chemical Society (ACS),
2022, pp. 2718–24, doi:10.1021/acs.nanolett.1c04610.
short: F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt,
T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov,
Nano Letters 22 (2022) 2718–2724.
date_created: 2023-01-20T11:21:22Z
date_updated: 2025-12-05T13:57:24Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1021/acs.nanolett.1c04610
intvolume: ' 22'
issue: '7'
keyword:
- Mechanical Engineering
- Condensed Matter Physics
- General Materials Science
- General Chemistry
- Bioengineering
language:
- iso: eng
page: 2718-2724
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: '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: Nano Letters
publication_identifier:
issn:
- 1530-6984
- 1530-6992
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically
Polarized VB– Spin States in hBN
type: journal_article
user_id: '16199'
volume: 22
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:
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- _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: '22008'
author:
- first_name: Julian
full_name: Plaickner, Julian
last_name: Plaickner
- first_name: Eugen
full_name: Speiser, Eugen
last_name: Speiser
- first_name: Christian
full_name: Braun, Christian
last_name: Braun
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Norbert
full_name: Esser, Norbert
last_name: Esser
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Plaickner J, Speiser E, Braun C, Schmidt WG, Esser N, Sanna S. Surface localized
phonon modes at the Si(553)-Au nanowire system. Physical Review B. Published
online 2021. doi:10.1103/physrevb.103.115441
apa: Plaickner, J., Speiser, E., Braun, C., Schmidt, W. G., Esser, N., & Sanna,
S. (2021). Surface localized phonon modes at the Si(553)-Au nanowire system. Physical
Review B. https://doi.org/10.1103/physrevb.103.115441
bibtex: '@article{Plaickner_Speiser_Braun_Schmidt_Esser_Sanna_2021, title={Surface
localized phonon modes at the Si(553)-Au nanowire system}, DOI={10.1103/physrevb.103.115441},
journal={Physical Review B}, author={Plaickner, Julian and Speiser, Eugen and
Braun, Christian and Schmidt, Wolf Gero and Esser, Norbert and Sanna, Simone},
year={2021} }'
chicago: Plaickner, Julian, Eugen Speiser, Christian Braun, Wolf Gero Schmidt, Norbert
Esser, and Simone Sanna. “Surface Localized Phonon Modes at the Si(553)-Au Nanowire
System.” Physical Review B, 2021. https://doi.org/10.1103/physrevb.103.115441.
ieee: 'J. Plaickner, E. Speiser, C. Braun, W. G. Schmidt, N. Esser, and S. Sanna,
“Surface localized phonon modes at the Si(553)-Au nanowire system,” Physical
Review B, 2021, doi: 10.1103/physrevb.103.115441.'
mla: Plaickner, Julian, et al. “Surface Localized Phonon Modes at the Si(553)-Au
Nanowire System.” Physical Review B, 2021, doi:10.1103/physrevb.103.115441.
short: J. Plaickner, E. Speiser, C. Braun, W.G. Schmidt, N. Esser, S. Sanna, Physical
Review B (2021).
date_created: 2021-05-06T12:45:45Z
date_updated: 2023-04-20T14:05:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1103/physrevb.103.115441
language:
- iso: eng
project:
- _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: Surface localized phonon modes at the Si(553)-Au nanowire system
type: journal_article
user_id: '16199'
year: '2021'
...
---
_id: '40244'
article_number: '2100462'
author:
- first_name: Lukas
full_name: Meier, Lukas
last_name: Meier
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Meier L, Schmidt WG. GaInP/AlInP(001) Interfaces from Density Functional Theory.
physica status solidi (b). 2021;259(1). doi:10.1002/pssb.202100462
apa: Meier, L., & Schmidt, W. G. (2021). GaInP/AlInP(001) Interfaces from Density
Functional Theory. Physica Status Solidi (b), 259(1), Article 2100462.
https://doi.org/10.1002/pssb.202100462
bibtex: '@article{Meier_Schmidt_2021, title={GaInP/AlInP(001) Interfaces from Density
Functional Theory}, volume={259}, DOI={10.1002/pssb.202100462},
number={12100462}, journal={physica status solidi (b)}, publisher={Wiley}, author={Meier,
Lukas and Schmidt, Wolf Gero}, year={2021} }'
chicago: Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from
Density Functional Theory.” Physica Status Solidi (b) 259, no. 1 (2021).
https://doi.org/10.1002/pssb.202100462.
ieee: 'L. Meier and W. G. Schmidt, “GaInP/AlInP(001) Interfaces from Density Functional
Theory,” physica status solidi (b), vol. 259, no. 1, Art. no. 2100462,
2021, doi: 10.1002/pssb.202100462.'
mla: Meier, Lukas, and Wolf Gero Schmidt. “GaInP/AlInP(001) Interfaces from Density
Functional Theory.” Physica Status Solidi (b), vol. 259, no. 1, 2100462,
Wiley, 2021, doi:10.1002/pssb.202100462.
short: L. Meier, W.G. Schmidt, Physica Status Solidi (b) 259 (2021).
date_created: 2023-01-26T09:41:51Z
date_updated: 2023-04-20T14:28:22Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/pssb.202100462
intvolume: ' 259'
issue: '1'
keyword:
- Condensed Matter Physics
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
publisher: Wiley
status: public
title: GaInP/AlInP(001) Interfaces from Density Functional Theory
type: journal_article
user_id: '16199'
volume: 259
year: '2021'
...
---
_id: '22009'
author:
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Marsel
full_name: Karmo, Marsel
last_name: Karmo
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Ruiz Alvarado IA, Karmo M, Runge E, Schmidt WG. InP and AlInP(001)(2 × 4) Surface
Oxidation from Density Functional Theory. ACS Omega. Published online 2021:6297-6304.
doi:10.1021/acsomega.0c06019
apa: Ruiz Alvarado, I. A., Karmo, M., Runge, E., & Schmidt, W. G. (2021). InP
and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory. ACS
Omega, 6297–6304. https://doi.org/10.1021/acsomega.0c06019
bibtex: '@article{Ruiz Alvarado_Karmo_Runge_Schmidt_2021, title={InP and AlInP(001)(2
× 4) Surface Oxidation from Density Functional Theory}, DOI={10.1021/acsomega.0c06019},
journal={ACS Omega}, author={Ruiz Alvarado, Isaac Azahel and Karmo, Marsel and
Runge, Erich and Schmidt, Wolf Gero}, year={2021}, pages={6297–6304} }'
chicago: Ruiz Alvarado, Isaac Azahel, Marsel Karmo, Erich Runge, and Wolf Gero Schmidt.
“InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory.”
ACS Omega, 2021, 6297–6304. https://doi.org/10.1021/acsomega.0c06019.
ieee: 'I. A. Ruiz Alvarado, M. Karmo, E. Runge, and W. G. Schmidt, “InP and AlInP(001)(2
× 4) Surface Oxidation from Density Functional Theory,” ACS Omega, pp.
6297–6304, 2021, doi: 10.1021/acsomega.0c06019.'
mla: Ruiz Alvarado, Isaac Azahel, et al. “InP and AlInP(001)(2 × 4) Surface Oxidation
from Density Functional Theory.” ACS Omega, 2021, pp. 6297–304, doi:10.1021/acsomega.0c06019.
short: I.A. Ruiz Alvarado, M. Karmo, E. Runge, W.G. Schmidt, ACS Omega (2021) 6297–6304.
date_created: 2021-05-06T12:51:02Z
date_updated: 2023-04-20T14:27:13Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsomega.0c06019
language:
- iso: eng
page: 6297-6304
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'
publication: ACS Omega
publication_identifier:
issn:
- 2470-1343
- 2470-1343
publication_status: published
status: public
title: InP and AlInP(001)(2 × 4) Surface Oxidation from Density Functional Theory
type: journal_article
user_id: '16199'
year: '2021'
...
---
_id: '24975'
author:
- first_name: Martin
full_name: Franz, Martin
last_name: Franz
- first_name: Sandhya
full_name: Chandola, Sandhya
last_name: Chandola
- first_name: Maximilian
full_name: Koy, Maximilian
last_name: Koy
- first_name: Robert
full_name: Zielinski, Robert
last_name: Zielinski
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Mowpriya
full_name: Das, Mowpriya
last_name: Das
- first_name: Matthias
full_name: Freitag, Matthias
last_name: Freitag
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Denise
full_name: Liebig, Denise
last_name: Liebig
- first_name: Adrian Karl
full_name: Hoffmann, Adrian Karl
last_name: Hoffmann
- first_name: Maximilian
full_name: Rosin, Maximilian
last_name: Rosin
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Conor
full_name: Hogan, Conor
last_name: Hogan
- first_name: Frank
full_name: Glorius, Frank
last_name: Glorius
- first_name: Norbert
full_name: Esser, Norbert
last_name: Esser
- first_name: Mario
full_name: Dähne, Mario
last_name: Dähne
citation:
ama: Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers
of N-heterocyclic carbenes on silicon. Nature Chemistry. Published online
2021:828-835. doi:10.1038/s41557-021-00721-2
apa: Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag,
M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan,
C., Glorius, F., Esser, N., & Dähne, M. (2021). Controlled growth of ordered
monolayers of N-heterocyclic carbenes on silicon. Nature Chemistry, 828–835.
https://doi.org/10.1038/s41557-021-00721-2
bibtex: '@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et
al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes
on silicon}, DOI={10.1038/s41557-021-00721-2},
journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy,
Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag,
Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et
al.}, year={2021}, pages={828–835} }'
chicago: Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem
Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered
Monolayers of N-Heterocyclic Carbenes on Silicon.” Nature Chemistry, 2021,
828–35. https://doi.org/10.1038/s41557-021-00721-2.
ieee: 'M. Franz et al., “Controlled growth of ordered monolayers of N-heterocyclic
carbenes on silicon,” Nature Chemistry, pp. 828–835, 2021, doi: 10.1038/s41557-021-00721-2.'
mla: Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic
Carbenes on Silicon.” Nature Chemistry, 2021, pp. 828–35, doi:10.1038/s41557-021-00721-2.
short: M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag,
U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius,
N. Esser, M. Dähne, Nature Chemistry (2021) 828–835.
date_created: 2021-09-24T07:49:54Z
date_updated: 2023-04-20T15:56:30Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '790'
doi: 10.1038/s41557-021-00721-2
language:
- iso: eng
page: 828-835
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'
publication: Nature Chemistry
publication_identifier:
issn:
- 1755-4330
- 1755-4349
publication_status: published
status: public
title: Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon
type: journal_article
user_id: '16199'
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'
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- _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:
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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: '40250'
author:
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- 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: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
citation:
ama: Jain M, Gerstmann U, Schmidt WG, Aldahhak H. Adatom mediated adsorption of
<scp>N‐heterocyclic</scp> carbenes on Cu(111)
and Au(111). Journal of Computational Chemistry. 2021;43(6):413-420. doi:10.1002/jcc.26801
apa: Jain, M., Gerstmann, U., Schmidt, W. G., & Aldahhak, H. (2021). Adatom
mediated adsorption of <scp>N‐heterocyclic</scp>
carbenes on Cu(111) and Au(111). Journal of Computational Chemistry,
43(6), 413–420. https://doi.org/10.1002/jcc.26801
bibtex: '@article{Jain_Gerstmann_Schmidt_Aldahhak_2021, title={Adatom mediated adsorption
of <scp>N‐heterocyclic</scp> carbenes on
Cu(111) and Au(111)}, volume={43}, DOI={10.1002/jcc.26801},
number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Jain,
Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}, year={2021},
pages={413–420} }'
chicago: 'Jain, Mitisha, Uwe Gerstmann, Wolf Gero Schmidt, and Hazem Aldahhak. “Adatom
Mediated Adsorption of <scp>N‐heterocyclic</Scp>
Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry
43, no. 6 (2021): 413–20. https://doi.org/10.1002/jcc.26801.'
ieee: 'M. Jain, U. Gerstmann, W. G. Schmidt, and H. Aldahhak, “Adatom mediated adsorption
of <scp>N‐heterocyclic</scp> carbenes on
Cu(111) and Au(111),” Journal of Computational Chemistry, vol. 43, no.
6, pp. 413–420, 2021, doi: 10.1002/jcc.26801.'
mla: Jain, Mitisha, et al. “Adatom Mediated Adsorption of <scp>N‐heterocyclic</Scp>
Carbenes on Cu(111) and Au(111).” Journal of Computational Chemistry,
vol. 43, no. 6, Wiley, 2021, pp. 413–20, doi:10.1002/jcc.26801.
short: M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational
Chemistry 43 (2021) 413–420.
date_created: 2023-01-26T09:50:26Z
date_updated: 2025-12-05T13:57:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '790'
- _id: '27'
doi: 10.1002/jcc.26801
intvolume: ' 43'
issue: '6'
keyword:
- Computational Mathematics
- General Chemistry
language:
- iso: eng
page: 413-420
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
- 1096-987X
publication_status: published
publisher: Wiley
status: public
title: Adatom mediated adsorption of N‐heterocyclic carbenes
on Cu(111) and Au(111)
type: journal_article
user_id: '16199'
volume: 43
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: '29749'
author:
- first_name: F. F.
full_name: Murzakhanov, F. F.
last_name: Murzakhanov
- first_name: B. V.
full_name: Yavkin, B. V.
last_name: Yavkin
- first_name: G. V.
full_name: Mamin, G. V.
last_name: Mamin
- first_name: S. B.
full_name: Orlinskii, S. B.
last_name: Orlinskii
- first_name: H. J.
full_name: von Bardeleben, H. J.
last_name: von Bardeleben
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: V. A.
full_name: Soltamov, V. A.
last_name: Soltamov
citation:
ama: Murzakhanov FF, Yavkin BV, Mamin GV, et al. Hyperfine and nuclear quadrupole
splitting of the NV− ground state in 4H-SiC. Physical Review B. 2021;103:245203.
doi:10.1103/physrevb.103.245203
apa: Murzakhanov, F. F., Yavkin, B. V., Mamin, G. V., Orlinskii, S. B., von Bardeleben,
H. J., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2021). Hyperfine
and nuclear quadrupole splitting of the NV− ground state in 4H-SiC. Physical
Review B, 103, 245203. https://doi.org/10.1103/physrevb.103.245203
bibtex: '@article{Murzakhanov_Yavkin_Mamin_Orlinskii_von Bardeleben_Biktagirov_Gerstmann_Soltamov_2021,
title={Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC},
volume={103}, DOI={10.1103/physrevb.103.245203},
journal={Physical Review B}, publisher={American Physical Society (APS)}, author={Murzakhanov,
F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben,
H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2021},
pages={245203} }'
chicago: 'Murzakhanov, F. F., B. V. Yavkin, G. V. Mamin, S. B. Orlinskii, H. J.
von Bardeleben, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “Hyperfine
and Nuclear Quadrupole Splitting of the NV− Ground State in 4H-SiC.” Physical
Review B 103 (2021): 245203. https://doi.org/10.1103/physrevb.103.245203.'
ieee: 'F. F. Murzakhanov et al., “Hyperfine and nuclear quadrupole splitting
of the NV− ground state in 4H-SiC,” Physical Review B, vol. 103, p. 245203,
2021, doi: 10.1103/physrevb.103.245203.'
mla: Murzakhanov, F. F., et al. “Hyperfine and Nuclear Quadrupole Splitting of the
NV− Ground State in 4H-SiC.” Physical Review B, vol. 103, American Physical
Society (APS), 2021, p. 245203, doi:10.1103/physrevb.103.245203.
short: F.F. Murzakhanov, B.V. Yavkin, G.V. Mamin, S.B. Orlinskii, H.J. von Bardeleben,
T. Biktagirov, U. Gerstmann, V.A. Soltamov, Physical Review B 103 (2021) 245203.
date_created: 2022-02-03T15:39:59Z
date_updated: 2025-12-05T14:02:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.103.245203
intvolume: ' 103'
language:
- iso: eng
page: '245203'
project:
- _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
publisher: American Physical Society (APS)
status: public
title: Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC
type: journal_article
user_id: '16199'
volume: 103
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: '40233'
article_number: '2000463'
author:
- first_name: Lukas
full_name: Meier, Lukas
last_name: Meier
- first_name: Christian
full_name: Braun, Christian
last_name: Braun
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Meier L, Braun C, Hannappel T, Schmidt WG. Band Alignment at Ga
x In
1– x P/Al
y In
1– y P Alloy Interfaces
from Hybrid Density Functional Theory Calculations. physica status solidi (b).
2020;258(2). doi:10.1002/pssb.202000463
apa: Meier, L., Braun, C., Hannappel, T., & Schmidt, W. G. (2020). Band Alignment
at Ga x In
1– x
P/Al y In
1– y
P Alloy Interfaces from Hybrid Density Functional Theory Calculations. Physica
Status Solidi (b), 258(2), Article 2000463. https://doi.org/10.1002/pssb.202000463
bibtex: '@article{Meier_Braun_Hannappel_Schmidt_2020, title={Band Alignment at Ga
x In
1– x P/Al
y In
1– y P Alloy
Interfaces from Hybrid Density Functional Theory Calculations}, volume={258},
DOI={10.1002/pssb.202000463},
number={22000463}, journal={physica status solidi (b)}, publisher={Wiley}, author={Meier,
Lukas and Braun, Christian and Hannappel, Thomas and Schmidt, Wolf Gero}, year={2020}
}'
chicago: Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt.
“Band Alignment at Ga x
In 1– x
P/Al y
In 1– y
P Alloy Interfaces from Hybrid Density Functional Theory Calculations.”
Physica Status Solidi (b) 258, no. 2 (2020). https://doi.org/10.1002/pssb.202000463.
ieee: 'L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga
x In
1– x P/Al
y In
1– y P Alloy
Interfaces from Hybrid Density Functional Theory Calculations,” physica status
solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.'
mla: Meier, Lukas, et al. “Band Alignment at Ga x
In 1– x
P/Al y
In 1– y
P Alloy Interfaces from Hybrid Density Functional
Theory Calculations.” Physica Status Solidi (b), vol. 258, no. 2, 2000463,
Wiley, 2020, doi:10.1002/pssb.202000463.
short: L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b)
258 (2020).
date_created: 2023-01-26T09:33:46Z
date_updated: 2023-04-20T14:18:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/pssb.202000463
intvolume: ' 258'
issue: '2'
keyword:
- Condensed Matter Physics
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
publisher: Wiley
status: public
title: Band Alignment at Ga x In 1– x P/Al y In 1– y P
Alloy Interfaces from Hybrid Density Functional Theory Calculations
type: journal_article
user_id: '16199'
volume: 258
year: '2020'
...
---
_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: '17066'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Paulina
full_name: Powroźnik, Paulina
last_name: Powroźnik
- first_name: Piotr
full_name: Pander, Piotr
last_name: Pander
- first_name: Wiesław
full_name: Jakubik, Wiesław
last_name: Jakubik
- first_name: Fernando B.
full_name: Dias, Fernando B.
last_name: Dias
- 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
- first_name: Maciej
full_name: Krzywiecki, Maciej
last_name: Krzywiecki
citation:
ama: 'Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors:
Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with
Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry
C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116'
apa: 'Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt,
W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas
Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate
with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry
C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116'
bibtex: '@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020,
title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions
of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures},
DOI={10.1021/acs.jpcc.9b11116},
number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak,
Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias,
Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej},
year={2020}, pages={6090–6102} }'
chicago: 'Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando
B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient
Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate
with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry
C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.'
ieee: 'H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring
Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered
Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124,
pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116.'
mla: 'Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular
Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine
Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102,
doi:10.1021/acs.jpcc.9b11116.'
short: H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt,
U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.
date_created: 2020-05-29T09:51:10Z
date_updated: 2023-04-20T16:07:15Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '790'
doi: 10.1021/acs.jpcc.9b11116
issue: '124'
language:
- iso: eng
page: 6090-6102
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'
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: 'Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of
Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures'
type: journal_article
user_id: '16199'
year: '2020'
...