---
_id: '31254'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- 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, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical
absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118'
apa: 'Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies
in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105,
205118. https://doi.org/10.1103/PhysRevB.105.205118'
bibtex: '@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4:
Optical absorption from hybrid DFT}, volume={105}, DOI={10.1103/PhysRevB.105.205118},
journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini,
Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118}
}'
chicago: 'Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies
in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022):
205118. https://doi.org/10.1103/PhysRevB.105.205118.'
ieee: 'A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4:
Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118,
2022, doi: 10.1103/PhysRevB.105.205118.'
mla: 'Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption
from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022,
p. 205118, doi:10.1103/PhysRevB.105.205118.'
short: A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
date_created: 2022-05-16T14:41:02Z
date_updated: 2023-04-21T11:29:05Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevB.105.205118
intvolume: ' 105'
language:
- iso: eng
page: '205118'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _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'
publication: Phys. Rev. B
publisher: American Physical Society
status: public
title: 'Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT'
type: journal_article
user_id: '171'
volume: 105
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: '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'
...