---
_id: '43827'
abstract:
- lang: eng
text: A series of new organic donor–π–acceptor dyes incorporating a diquat moiety
as a novel electron-acceptor unit have been synthesized and characterized. The
analytical data were supported by DFT calculations. These dyes were explored in
the aerobic thiocyanation of indoles and pyrroles. Here they showed a high photocatalytic
activity under visible light, giving isolated yields of up to 97 %. In addition,
the photocatalytic activity of standalone diquat and methyl viologen through formation
of an electron donor acceptor complex is presented.
article_type: original
author:
- first_name: Armin
full_name: Meier, Armin
last_name: Meier
- first_name: Sabuhi
full_name: Badalov, Sabuhi
id: '78800'
last_name: Badalov
orcid: 0000-0002-8481-4161
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
citation:
ama: 'Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes:
A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry
– A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541'
apa: 'Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., & Wilhelm, R.
(2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in
Aerobic Thiocyanation. Chemistry – A European Journal, 29(22), e202203541.
https://doi.org/10.1002/chem.202203541'
bibtex: '@article{Meier_Badalov_Biktagirov_Schmidt_Wilhelm_2023, title={Diquat Based
Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation},
volume={29}, DOI={10.1002/chem.202203541},
number={22}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Meier,
Armin and Badalov, Sabuhi and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm,
René}, year={2023}, pages={e202203541} }'
chicago: 'Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and
René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their
Use in Aerobic Thiocyanation.” Chemistry – A European Journal 29, no. 22
(2023): e202203541. https://doi.org/10.1002/chem.202203541.'
ieee: 'A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat
Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,”
Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi:
10.1002/chem.202203541.'
mla: 'Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts
and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal,
vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.'
short: A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry
– A European Journal 29 (2023) e202203541.
date_created: 2023-04-16T18:14:24Z
date_updated: 2023-06-26T02:29:15Z
department:
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1002/chem.202203541
extern: '1'
issue: '22'
keyword:
- General Chemistry
- Catalysis
- Organic Chemistry
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541
oa: '1'
page: ' e202203541'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Chemistry – A European Journal
publication_identifier:
issn:
- 0947-6539
- 1521-3765
publication_status: published
publisher: Wiley
related_material:
link:
- relation: supplementary_material
url: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf
status: public
title: 'Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic
Thiocyanation'
type: journal_article
user_id: '78800'
volume: ' 29'
year: '2023'
...
---
_id: '49634'
article_number: '045410'
author:
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- 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: Ruiz Alvarado IA, Zare Pour MA, Hannappel T, Schmidt WG. Structural fingerprints
in the reflectance anisotropy of AlInP(001). Physical Review B. 2023;108(4).
doi:10.1103/physrevb.108.045410
apa: Ruiz Alvarado, I. A., Zare Pour, M. A., Hannappel, T., & Schmidt, W. G.
(2023). Structural fingerprints in the reflectance anisotropy of AlInP(001). Physical
Review B, 108(4), Article 045410. https://doi.org/10.1103/physrevb.108.045410
bibtex: '@article{Ruiz Alvarado_Zare Pour_Hannappel_Schmidt_2023, title={Structural
fingerprints in the reflectance anisotropy of AlInP(001)}, volume={108}, DOI={10.1103/physrevb.108.045410},
number={4045410}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Ruiz Alvarado, Isaac Azahel and Zare Pour, Mohammad Amin and Hannappel,
Thomas and Schmidt, Wolf Gero}, year={2023} }'
chicago: Ruiz Alvarado, Isaac Azahel, Mohammad Amin Zare Pour, Thomas Hannappel,
and Wolf Gero Schmidt. “Structural Fingerprints in the Reflectance Anisotropy
of AlInP(001).” Physical Review B 108, no. 4 (2023). https://doi.org/10.1103/physrevb.108.045410.
ieee: 'I. A. Ruiz Alvarado, M. A. Zare Pour, T. Hannappel, and W. G. Schmidt, “Structural
fingerprints in the reflectance anisotropy of AlInP(001),” Physical Review
B, vol. 108, no. 4, Art. no. 045410, 2023, doi: 10.1103/physrevb.108.045410.'
mla: Ruiz Alvarado, Isaac Azahel, et al. “Structural Fingerprints in the Reflectance
Anisotropy of AlInP(001).” Physical Review B, vol. 108, no. 4, 045410,
American Physical Society (APS), 2023, doi:10.1103/physrevb.108.045410.
short: I.A. Ruiz Alvarado, M.A. Zare Pour, T. Hannappel, W.G. Schmidt, Physical
Review B 108 (2023).
date_created: 2023-12-14T12:10:58Z
date_updated: 2023-12-14T12:24:25Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
doi: 10.1103/physrevb.108.045410
intvolume: ' 108'
issue: '4'
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
publisher: American Physical Society (APS)
status: public
title: Structural fingerprints in the reflectance anisotropy of AlInP(001)
type: journal_article
user_id: '79462'
volume: 108
year: '2023'
...
---
_id: '30288'
abstract:
- lang: eng
text: Lithium niobate (LiNbO3), a material frequently used in optical applications,
hosts different kinds of polarons that significantly affect many of its physical
properties. In this study, a variety of electron polarons, namely free, bound,
and bipolarons, are analyzed using first-principles calculations. We perform a
full structural optimization based on density-functional theory for selected intrinsic
defects with special attention to the role of symmetry-breaking distortions that
lower the total energy. The cations hosting the various polarons relax to a different
degree, with a larger relaxation corresponding to a larger gap between the defect
level and the conduction-band edge. The projected density of states reveals that
the polaron states are formerly empty Nb 4d states lowered into the band gap.
Optical absorption spectra are derived within the independent-particle approximation,
corrected by the GW approximation that yields a wider band gap and by including
excitonic effects within the Bethe-Salpeter equation. Comparing the calculated
spectra with the density of states, we find that the defect peak observed in the
optical absorption stems from transitions between the defect level and a continuum
of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity
and other experimentally measurable optical coefficients.
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons
in lithium niobate: Charge localization, lattice deformation, and optical response.
In: Corradi G, Kovács L, eds. New Trends in Lithium Niobate: From Bulk to Nanocrystals.
MDPI; 2022:231-248. doi:10.3390/books978-3-0365-3339-1'
apa: 'Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr,
A. (2022). Electron polarons in lithium niobate: Charge localization, lattice
deformation, and optical response. In G. Corradi & L. Kovács (Eds.), New
Trends in Lithium Niobate: From Bulk to Nanocrystals (pp. 231–248). MDPI.
https://doi.org/10.3390/books978-3-0365-3339-1'
bibtex: '@inbook{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2022, place={Basel},
title={Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response}, DOI={10.3390/books978-3-0365-3339-1},
booktitle={New Trends in Lithium Niobate: From Bulk to Nanocrystals}, publisher={MDPI},
author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt,
Wolf Gero and Schindlmayr, Arno}, editor={Corradi, Gábor and Kovács, László},
year={2022}, pages={231–248} }'
chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt,
and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” In New Trends in Lithium Niobate:
From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, 231–48.
Basel: MDPI, 2022. https://doi.org/10.3390/books978-3-0365-3339-1.'
ieee: 'F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr,
“Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response,” in New Trends in Lithium Niobate: From Bulk to Nanocrystals,
G. Corradi and L. Kovács, Eds. Basel: MDPI, 2022, pp. 231–248.'
mla: 'Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” New Trends in Lithium Niobate:
From Bulk to Nanocrystals, edited by Gábor Corradi and László Kovács, MDPI,
2022, pp. 231–48, doi:10.3390/books978-3-0365-3339-1.'
short: 'F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in:
G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals,
MDPI, Basel, 2022, pp. 231–248.'
date_created: 2022-03-13T15:28:47Z
date_updated: 2023-04-20T15:58:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '790'
doi: 10.3390/books978-3-0365-3339-1
editor:
- first_name: Gábor
full_name: Corradi, Gábor
last_name: Corradi
- first_name: László
full_name: Kovács, László
last_name: Kovács
language:
- iso: eng
page: 231-248
place: Basel
project:
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 'New Trends in Lithium Niobate: From Bulk to Nanocrystals'
publication_identifier:
eisbn:
- 978-3-0365-3339-1
isbn:
- 978-3-0365-3340-7
publication_status: published
publisher: MDPI
quality_controlled: '1'
status: public
title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response'
type: book_chapter
user_id: '16199'
year: '2022'
...
---
_id: '37711'
abstract:
- lang: eng
text: AbstractPolarons influence decisively the
performance of lithium niobate for optical applications. In this work, the formation
of (defect) bound polarons in lithium niobate is studied by ab initio molecular
dynamics. The calculations show a broad scatter of polaron formation times. Rising
temperature increases the share of trajectories with long formation times, which
leads to an overall increase of the average formation time with temperature. However,
even at elevated temperatures, the average formation time does not exceed the
value of 100 femtoseconds, i.e., a value close to the time measured for free,
i.e., self-trapped polarons. Analyzing individual trajectories, it is found that
the time required for the structural relaxation of the polarons depends sensitively
on the excitation of the lithium niobate high-frequency phonon modes and their
phase relation.
author:
- first_name: Marvin
full_name: Krenz, Marvin
id: '52309'
last_name: Krenz
- 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: Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate
from ab initio molecular dynamics. Applied Physics A. 2022;128:480. doi:10.1007/s00339-022-05577-y
apa: Krenz, M., Gerstmann, U., & Schmidt, W. G. (2022). Bound polaron formation
in lithium niobate from ab initio molecular dynamics. Applied Physics A,
128, 480. https://doi.org/10.1007/s00339-022-05577-y
bibtex: '@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in
lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={10.1007/s00339-022-05577-y},
journal={Applied Physics A}, publisher={Springer Science and Business Media LLC},
author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022},
pages={480} }'
chicago: 'Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation
in Lithium Niobate from Ab Initio Molecular Dynamics.” Applied Physics A
128 (2022): 480. https://doi.org/10.1007/s00339-022-05577-y.'
ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium
niobate from ab initio molecular dynamics,” Applied Physics A, vol. 128,
p. 480, 2022, doi: 10.1007/s00339-022-05577-y.'
mla: Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio
Molecular Dynamics.” Applied Physics A, vol. 128, Springer Science and
Business Media LLC, 2022, p. 480, doi:10.1007/s00339-022-05577-y.
short: M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
date_created: 2023-01-20T11:18:44Z
date_updated: 2023-04-21T11:06:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1007/s00339-022-05577-y
intvolume: ' 128'
keyword:
- General Materials Science
- General Chemistry
language:
- iso: eng
page: '480'
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: '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'
publication: Applied Physics A
publication_identifier:
issn:
- 0947-8396
- 1432-0630
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Bound polaron formation in lithium niobate from ab initio molecular dynamics
type: journal_article
user_id: '171'
volume: 128
year: '2022'
...
---
_id: '33484'
abstract:
- lang: eng
text: We study the DC conductivity in potassium titanyl phosphate (KTiOPO4, KTP)
and its isomorphs KTiOAsO4 (KTA) and Rb1%K99%TiOPO4 (RKTP) and introduce a method
by which to reduce the overall ionic conductivity in KTP by a potassium nitrate
treatment. Furthermore, we create so-called gray tracking in KTP and investigate
the ionic conductivity in theses areas. A local unintended reduction of the ionic
conductivity is observed in the gray-tracked regions, which also induce additional
optical absorption in the material. We show that a thermal treatment in an oxygen-rich
atmosphere removes the gray tracking and brings the ionic conductivity as well
as the optical transmission back to the original level. These studies can help
to choose the best material and treatment for specific applications.
author:
- first_name: Laura
full_name: Padberg, Laura
id: '40300'
last_name: Padberg
- first_name: Viktor
full_name: Quiring, Viktor
last_name: Quiring
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Matteo
full_name: Santandrea, Matteo
id: '55095'
last_name: Santandrea
orcid: 0000-0001-5718-358X
- 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: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
citation:
ama: 'Padberg L, Quiring V, Bocchini A, et al. DC Ionic Conductivity in KTP and
Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray
Tracking. Crystals. 2022;12:1359. doi:10.3390/cryst12101359'
apa: 'Padberg, L., Quiring, V., Bocchini, A., Santandrea, M., Gerstmann, U., Schmidt,
W. G., Silberhorn, C., & Eigner, C. (2022). DC Ionic Conductivity in KTP and
Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray
Tracking. Crystals, 12, 1359. https://doi.org/10.3390/cryst12101359'
bibtex: '@article{Padberg_Quiring_Bocchini_Santandrea_Gerstmann_Schmidt_Silberhorn_Eigner_2022,
title={DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for
Suppression, and Its Connection to Gray Tracking}, volume={12}, DOI={10.3390/cryst12101359},
journal={Crystals}, author={Padberg, Laura and Quiring, Viktor and Bocchini, Adriana
and Santandrea, Matteo and Gerstmann, Uwe and Schmidt, Wolf Gero and Silberhorn,
Christine and Eigner, Christof}, year={2022}, pages={1359} }'
chicago: 'Padberg, Laura, Viktor Quiring, Adriana Bocchini, Matteo Santandrea, Uwe
Gerstmann, Wolf Gero Schmidt, Christine Silberhorn, and Christof Eigner. “DC Ionic
Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and
Its Connection to Gray Tracking.” Crystals 12 (2022): 1359. https://doi.org/10.3390/cryst12101359.'
ieee: 'L. Padberg et al., “DC Ionic Conductivity in KTP and Its Isomorphs:
Properties, Methods for Suppression, and Its Connection to Gray Tracking,” Crystals,
vol. 12, p. 1359, 2022, doi: 10.3390/cryst12101359.'
mla: 'Padberg, Laura, et al. “DC Ionic Conductivity in KTP and Its Isomorphs: Properties,
Methods for Suppression, and Its Connection to Gray Tracking.” Crystals,
vol. 12, 2022, p. 1359, doi:10.3390/cryst12101359.'
short: L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt,
C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
date_created: 2022-09-26T13:12:48Z
date_updated: 2023-04-21T11:07:11Z
department:
- _id: '15'
- _id: '288'
- _id: '623'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.3390/cryst12101359
intvolume: ' 12'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '1359'
project:
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '168'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
publication: Crystals
publication_identifier:
issn:
- 2073-4352
status: public
title: 'DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression,
and Its Connection to Gray Tracking'
type: journal_article
user_id: '171'
volume: 12
year: '2022'
...
---
_id: '26627'
abstract:
- lang: eng
text: Many-body perturbation theory based on density-functional theory calculations
is used to determine the quasiparticle band structures and the dielectric functions
of the isomorphic ferroelectrics rubidium titanyl phosphate (RbTiOPO4) and potassium
titanyl arsenide (KTiOAsO4). Self-energy corrections of more than 2 eV are found
to widen the transport band gaps of both materials considerably to 5.3 and 5.2
eV, respectively. At the same time, both materials are characterized by strong
exciton binding energies of 1.4 and 1.5 eV, respectively. The solution of the
Bethe-Salpeter equation based on the quasiparticle energies results in onsets
of the optical absorption within the range of the measured data.
article_number: '015002'
article_type: original
author:
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Neufeld S, Schindlmayr A, Schmidt WG. Quasiparticle energies and optical response
of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials. 2022;5(1). doi:10.1088/2515-7639/ac3384'
apa: 'Neufeld, S., Schindlmayr, A., & Schmidt, W. G. (2022). Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4. Journal of Physics: Materials,
5(1), Article 015002. https://doi.org/10.1088/2515-7639/ac3384'
bibtex: '@article{Neufeld_Schindlmayr_Schmidt_2022, title={Quasiparticle energies
and optical response of RbTiOPO4 and KTiOAsO4}, volume={5}, DOI={10.1088/2515-7639/ac3384},
number={1015002}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
author={Neufeld, Sergej and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2022}
}'
chicago: 'Neufeld, Sergej, Arno Schindlmayr, and Wolf Gero Schmidt. “Quasiparticle
Energies and Optical Response of RbTiOPO4 and KTiOAsO4.” Journal of Physics:
Materials 5, no. 1 (2022). https://doi.org/10.1088/2515-7639/ac3384.'
ieee: 'S. Neufeld, A. Schindlmayr, and W. G. Schmidt, “Quasiparticle energies and
optical response of RbTiOPO4 and KTiOAsO4,” Journal of Physics: Materials,
vol. 5, no. 1, Art. no. 015002, 2022, doi: 10.1088/2515-7639/ac3384.'
mla: 'Neufeld, Sergej, et al. “Quasiparticle Energies and Optical Response of RbTiOPO4
and KTiOAsO4.” Journal of Physics: Materials, vol. 5, no. 1, 015002, IOP
Publishing, 2022, doi:10.1088/2515-7639/ac3384.'
short: 'S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials
5 (2022).'
date_created: 2021-10-20T13:00:04Z
date_updated: 2023-04-20T14:01:16Z
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doi: 10.1088/2515-7639/ac3384
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creator: schindlm
date_created: 2021-11-22T17:57:00Z
date_updated: 2021-11-22T17:57:00Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '27705'
file_name: Neufeld_2022_J._Phys._Mater._5_015002.pdf
file_size: 2687065
relation: main_file
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
file_date_updated: 2021-11-22T17:57:00Z
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name: TRR 142 - Subproject B4
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name: Computing Resources Provided by the Paderborn Center for Parallel Computing
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name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
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name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: 'Journal of Physics: Materials'
publication_identifier:
eissn:
- 2515-7639
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
type: journal_article
user_id: '16199'
volume: 5
year: '2022'
...
---
_id: '37656'
article_number: '2200308'
author:
- first_name: Luis Joel
full_name: Glahn, Luis Joel
last_name: Glahn
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Sergej
full_name: Neufeld, Sergej
last_name: Neufeld
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: David
full_name: Ostheimer, David
last_name: Ostheimer
- first_name: Sahar
full_name: Shekarabi, Sahar
last_name: Shekarabi
- first_name: Oleksandr
full_name: Romanyuk, Oleksandr
last_name: Romanyuk
- first_name: Dominik Christian
full_name: Moritz, Dominik Christian
last_name: Moritz
- first_name: Jan Philipp
full_name: Hofmann, Jan Philipp
last_name: Hofmann
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
- 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: 'Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed
AlInP(001) Surfaces: Structures and Electronic Properties. physica status solidi
(b). 2022;259(11). doi:10.1002/pssb.202200308'
apa: 'Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk,
A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P.,
Jaegermann, W., Hannappel, T., & Schmidt, W. G. (2022). Clean and Hydrogen‐Adsorbed
AlInP(001) Surfaces: Structures and Electronic Properties. Physica Status Solidi
(b), 259(11), Article 2200308. https://doi.org/10.1002/pssb.202200308'
bibtex: '@article{Glahn_Ruiz Alvarado_Neufeld_Zare Pour_Paszuk_Ostheimer_Shekarabi_Romanyuk_Moritz_Hofmann_et
al._2022, title={Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and
Electronic Properties}, volume={259}, DOI={10.1002/pssb.202200308},
number={112200308}, journal={physica status solidi (b)}, publisher={Wiley}, author={Glahn,
Luis Joel and Ruiz Alvarado, Isaac Azahel and Neufeld, Sergej and Zare Pour, Mohammad
Amin and Paszuk, Agnieszka and Ostheimer, David and Shekarabi, Sahar and Romanyuk,
Oleksandr and Moritz, Dominik Christian and Hofmann, Jan Philipp and et al.},
year={2022} }'
chicago: 'Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad
Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean
and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.”
Physica Status Solidi (b) 259, no. 11 (2022). https://doi.org/10.1002/pssb.202200308.'
ieee: 'L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces:
Structures and Electronic Properties,” physica status solidi (b), vol.
259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.'
mla: 'Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces:
Structures and Electronic Properties.” Physica Status Solidi (b), vol.
259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.'
short: L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D.
Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann,
T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
date_created: 2023-01-20T09:19:43Z
date_updated: 2023-04-20T13:59:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/pssb.202200308
intvolume: ' 259'
issue: '11'
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: 'Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic
Properties'
type: journal_article
user_id: '16199'
volume: 259
year: '2022'
...
---
_id: '37710'
author:
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory.
ACS Omega. 2022;7(23):19355-19364. doi:10.1021/acsomega.2c00948
apa: Ruiz Alvarado, I. A., & Schmidt, W. G. (2022). Water/InP(001) from Density
Functional Theory. ACS Omega, 7(23), 19355–19364. https://doi.org/10.1021/acsomega.2c00948
bibtex: '@article{Ruiz Alvarado_Schmidt_2022, title={Water/InP(001) from Density
Functional Theory}, volume={7}, DOI={10.1021/acsomega.2c00948},
number={23}, journal={ACS Omega}, publisher={American Chemical Society (ACS)},
author={Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}, year={2022}, pages={19355–19364}
}'
chicago: 'Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from
Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.'
ieee: 'I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional
Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.'
mla: Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density
Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society
(ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
short: I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
date_created: 2023-01-20T11:16:22Z
date_updated: 2023-04-20T13:59:34Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsomega.2c00948
intvolume: ' 7'
issue: '23'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
page: 19355-19364
project:
- _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
publisher: American Chemical Society (ACS)
status: public
title: Water/InP(001) from Density Functional Theory
type: journal_article
user_id: '16199'
volume: 7
year: '2022'
...
---
_id: '37681'
author:
- first_name: Dominik Christian
full_name: Moritz, Dominik Christian
last_name: Moritz
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: Tilo
full_name: Frieß, Tilo
last_name: Frieß
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
- first_name: Jan P.
full_name: Hofmann, Jan P.
last_name: Hofmann
- 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
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
citation:
ama: 'Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces:
Surface Band Bending and Reactivity to Water. ACS Applied Materials &
Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352'
apa: 'Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß,
T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., & Jaegermann,
W. (2022). P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity
to Water. ACS Applied Materials & Interfaces, 14(41), 47255–47261.
https://doi.org/10.1021/acsami.2c13352'
bibtex: '@article{Moritz_Ruiz Alvarado_Zare Pour_Paszuk_Frieß_Runge_Hofmann_Hannappel_Schmidt_Jaegermann_2022,
title={P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to
Water}, volume={14}, DOI={10.1021/acsami.2c13352},
number={41}, journal={ACS Applied Materials & Interfaces}, publisher={American
Chemical Society (ACS)}, author={Moritz, Dominik Christian and Ruiz Alvarado,
Isaac Azahel and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Frieß, Tilo
and Runge, Erich and Hofmann, Jan P. and Hannappel, Thomas and Schmidt, Wolf Gero
and Jaegermann, Wolfram}, year={2022}, pages={47255–47261} }'
chicago: 'Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare
Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel,
Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface
Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces
14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.'
ieee: 'D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band
Bending and Reactivity to Water,” ACS Applied Materials & Interfaces,
vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.'
mla: 'Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface
Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces,
vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.'
short: D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E.
Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials
& Interfaces 14 (2022) 47255–47261.
date_created: 2023-01-20T10:02:58Z
date_updated: 2023-04-20T14:30:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsami.2c13352
intvolume: ' 14'
issue: '41'
keyword:
- General Materials Science
language:
- iso: eng
page: 47255-47261
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: ACS Applied Materials & Interfaces
publication_identifier:
issn:
- 1944-8244
- 1944-8252
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water'
type: journal_article
user_id: '16199'
volume: 14
year: '2022'
...
---
_id: '37714'
author:
- first_name: Marsel
full_name: Karmo, Marsel
last_name: Karmo
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
citation:
ama: Karmo M, Ruiz Alvarado IA, Schmidt WG, Runge E. Reconstructions of the As-Terminated
GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega. 2022;7(6):5064-5068.
doi:10.1021/acsomega.1c06019
apa: Karmo, M., Ruiz Alvarado, I. A., Schmidt, W. G., & Runge, E. (2022). Reconstructions
of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen. ACS Omega,
7(6), 5064–5068. https://doi.org/10.1021/acsomega.1c06019
bibtex: '@article{Karmo_Ruiz Alvarado_Schmidt_Runge_2022, title={Reconstructions
of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen}, volume={7},
DOI={10.1021/acsomega.1c06019},
number={6}, journal={ACS Omega}, publisher={American Chemical Society (ACS)},
author={Karmo, Marsel and Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero and
Runge, Erich}, year={2022}, pages={5064–5068} }'
chicago: 'Karmo, Marsel, Isaac Azahel Ruiz Alvarado, Wolf Gero Schmidt, and Erich
Runge. “Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic
Hydrogen.” ACS Omega 7, no. 6 (2022): 5064–68. https://doi.org/10.1021/acsomega.1c06019.'
ieee: 'M. Karmo, I. A. Ruiz Alvarado, W. G. Schmidt, and E. Runge, “Reconstructions
of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen,” ACS Omega,
vol. 7, no. 6, pp. 5064–5068, 2022, doi: 10.1021/acsomega.1c06019.'
mla: Karmo, Marsel, et al. “Reconstructions of the As-Terminated GaAs(001) Surface
Exposed to Atomic Hydrogen.” ACS Omega, vol. 7, no. 6, American Chemical
Society (ACS), 2022, pp. 5064–68, doi:10.1021/acsomega.1c06019.
short: M. Karmo, I.A. Ruiz Alvarado, W.G. Schmidt, E. Runge, ACS Omega 7 (2022)
5064–5068.
date_created: 2023-01-20T11:25:13Z
date_updated: 2023-04-20T14:31:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsomega.1c06019
intvolume: ' 7'
issue: '6'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
page: 5064-5068
publication: ACS Omega
publication_identifier:
issn:
- 2470-1343
- 2470-1343
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Reconstructions of the As-Terminated GaAs(001) Surface Exposed to Atomic Hydrogen
type: journal_article
user_id: '16199'
volume: 7
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: 2023-04-20T15:58:07Z
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'
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: '33965'
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: Tim
full_name: Bartley, Tim
id: '49683'
last_name: Bartley
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- 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, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical
performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional
theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
apa: Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., &
Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion
batteries from density-functional theory. Phys. Rev. Materials, 6,
105401. https://doi.org/10.1103/PhysRevMaterials.6.105401
bibtex: '@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical
performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional
theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini,
Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel,
Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }'
chicago: 'Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald
Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA)
in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials
6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.'
ieee: 'A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W.
G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries
from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401,
2022, doi: 10.1103/PhysRevMaterials.6.105401.'
mla: Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in
Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials,
vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
short: A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt,
Phys. Rev. Materials 6 (2022) 105401.
date_created: 2022-10-31T15:00:19Z
date_updated: 2023-04-21T11:30:08Z
ddc:
- '530'
department:
- _id: '15'
- _id: '295'
- _id: '230'
- _id: '2'
- _id: '165'
- _id: '633'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevMaterials.6.105401
file:
- access_level: closed
content_type: application/pdf
creator: adrianab
date_created: 2022-10-31T15:05:24Z
date_updated: 2022-10-31T15:05:24Z
file_id: '33966'
file_name: PhysRevMaterials.6.105401.pdf
file_size: 3945388
relation: main_file
success: 1
file_date_updated: 2022-10-31T15:05:24Z
has_accepted_license: '1'
intvolume: ' 6'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.105401
oa: '1'
page: '105401'
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: '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'
publication: Phys. Rev. Materials
publication_status: published
publisher: American Physical Society
status: public
title: Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from
density-functional theory
type: journal_article
user_id: '171'
volume: 6
year: '2022'
...
---
_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: 2024-03-22T08:47:08Z
ddc:
- '530'
department:
- _id: '15'
- _id: '296'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
doi: 10.3390/cryst12111586
external_id:
isi:
- '000895837200001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2023-06-11T23:59:27Z
date_updated: 2023-06-12T00:22:51Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '45570'
file_name: crystals-12-01586-v2.pdf
file_size: 1762554
relation: main_file
title: A density-functional theory study of hole and defect-bound exciton polarons
in lithium niobate
file_date_updated: 2023-06-12T00:22:51Z
has_accepted_license: '1'
intvolume: ' 12'
isi: '1'
issue: '11'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
grant_number: '231447078'
name: 'TRR 142: TRR 142'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
grant_number: '231447078'
name: 'TRR 142 - B04: TRR 142 - Subproject B04'
- _id: '168'
grant_number: '231447078'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Crystals
publication_identifier:
eissn:
- 2073-4352
publication_status: published
publisher: MDPI AG
quality_controlled: '1'
status: public
title: A density-functional theory study of hole and defect-bound exciton polarons
in lithium niobate
type: journal_article
user_id: '458'
volume: 12
year: '2022'
...
---
_id: '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: 2023-04-20T16:03:25Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
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'
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: '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: '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: 2023-04-20T16:03:06Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '790'
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: '21946'
abstract:
- lang: eng
text: Lithium niobate (LiNbO3), a material frequently used in optical applications,
hosts different kinds of polarons that significantly affect many of its physical
properties. In this study, a variety of electron polarons, namely free, bound,
and bipolarons, are analyzed using first-principles calculations. We perform a
full structural optimization based on density-functional theory for selected intrinsic
defects with special attention to the role of symmetry-breaking distortions that
lower the total energy. The cations hosting the various polarons relax to a different
degree, with a larger relaxation corresponding to a larger gap between the defect
level and the conduction-band edge. The projected density of states reveals that
the polaron states are formerly empty Nb 4d states lowered into the band gap.
Optical absorption spectra are derived within the independent-particle approximation,
corrected by the GW approximation that yields a wider band gap and by including
excitonic effects within the Bethe-Salpeter equation. Comparing the calculated
spectra with the density of states, we find that the defect peak observed in the
optical absorption stems from transitions between the defect level and a continuum
of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity
and other experimentally measurable optical coefficients.
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Agnieszka L.
full_name: Kozub, Agnieszka L.
id: '77566'
last_name: Kozub
orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons
in lithium niobate: Charge localization, lattice deformation, and optical response.
Crystals. 2021;11:542. doi:10.3390/cryst11050542'
apa: 'Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., & Schindlmayr,
A. (2021). Electron polarons in lithium niobate: Charge localization, lattice
deformation, and optical response. Crystals, 11, 542. https://doi.org/10.3390/cryst11050542'
bibtex: '@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron
polarons in lithium niobate: Charge localization, lattice deformation, and optical
response}, volume={11}, DOI={10.3390/cryst11050542},
journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka
L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021},
pages={542} }'
chicago: 'Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt,
and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” Crystals 11 (2021): 542. https://doi.org/10.3390/cryst11050542.'
ieee: 'F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr,
“Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response,” Crystals, vol. 11, p. 542, 2021, doi: 10.3390/cryst11050542.'
mla: 'Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization,
Lattice Deformation, and Optical Response.” Crystals, vol. 11, MDPI, 2021,
p. 542, doi:10.3390/cryst11050542.'
short: F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals
11 (2021) 542.
date_created: 2021-05-03T09:36:13Z
date_updated: 2023-04-21T11:20:15Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '790'
doi: 10.3390/cryst11050542
external_id:
isi:
- '000653822700001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2021-05-13T16:47:11Z
date_updated: 2021-05-13T16:51:41Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '22163'
file_name: crystals-11-00542.pdf
file_size: 3042827
relation: main_file
title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response'
file_date_updated: 2021-05-13T16:51:41Z
funded_apc: '1'
has_accepted_license: '1'
intvolume: ' 11'
isi: '1'
language:
- iso: eng
oa: '1'
page: '542'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Crystals
publication_identifier:
eissn:
- 2073-4352
publication_status: published
publisher: MDPI
quality_controlled: '1'
status: public
title: 'Electron polarons in lithium niobate: Charge localization, lattice deformation,
and optical response'
type: journal_article
user_id: '171'
volume: 11
year: '2021'
...
---
_id: '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: 2023-04-21T11:18:54Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
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: '171'
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: 2023-04-21T11:17:27Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
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'
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: '171'
volume: 103
year: '2021'
...