---
_id: '10016'
author:
- first_name: Mateusz
full_name: Paszkiewicz, Mateusz
last_name: Paszkiewicz
- first_name: Timur
full_name: Biktagirov, Timur
last_name: Biktagirov
- first_name: Hazem
full_name: Aldahhak, Hazem
id: '26687'
last_name: Aldahhak
- first_name: Francesco
full_name: Allegretti, Francesco
last_name: Allegretti
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Wolfgang
full_name: Schöfberger, Wolfgang
last_name: Schöfberger
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Johannes V.
full_name: Barth, Johannes V.
last_name: Barth
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
- first_name: Florian
full_name: Klappenberger, Florian
last_name: Klappenberger
citation:
ama: Paszkiewicz M, Biktagirov T, Aldahhak H, et al. Unraveling the Oxidation and
Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis.
The Journal of Physical Chemistry Letters. 2018:6412-6420. doi:10.1021/acs.jpclett.8b02525
apa: Paszkiewicz, M., Biktagirov, T., Aldahhak, H., Allegretti, F., Rauls, E., Schöfberger,
W., … Klappenberger, F. (2018). Unraveling the Oxidation and Spin State of Mn–Corrole
through X-ray Spectroscopy and Quantum Chemical Analysis. The Journal of Physical
Chemistry Letters, 6412–6420. https://doi.org/10.1021/acs.jpclett.8b02525
bibtex: '@article{Paszkiewicz_Biktagirov_Aldahhak_Allegretti_Rauls_Schöfberger_Schmidt_Barth_Gerstmann_Klappenberger_2018,
title={Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy
and Quantum Chemical Analysis}, DOI={10.1021/acs.jpclett.8b02525},
journal={The Journal of Physical Chemistry Letters}, author={Paszkiewicz, Mateusz
and Biktagirov, Timur and Aldahhak, Hazem and Allegretti, Francesco and Rauls,
Eva and Schöfberger, Wolfgang and Schmidt, Wolf Gero and Barth, Johannes V. and
Gerstmann, Uwe and Klappenberger, Florian}, year={2018}, pages={6412–6420} }'
chicago: Paszkiewicz, Mateusz, Timur Biktagirov, Hazem Aldahhak, Francesco Allegretti,
Eva Rauls, Wolfgang Schöfberger, Wolf Gero Schmidt, Johannes V. Barth, Uwe Gerstmann,
and Florian Klappenberger. “Unraveling the Oxidation and Spin State of Mn–Corrole
through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical
Chemistry Letters, 2018, 6412–20. https://doi.org/10.1021/acs.jpclett.8b02525.
ieee: M. Paszkiewicz et al., “Unraveling the Oxidation and Spin State of
Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis,” The Journal
of Physical Chemistry Letters, pp. 6412–6420, 2018.
mla: Paszkiewicz, Mateusz, et al. “Unraveling the Oxidation and Spin State of Mn–Corrole
through X-Ray Spectroscopy and Quantum Chemical Analysis.” The Journal of Physical
Chemistry Letters, 2018, pp. 6412–20, doi:10.1021/acs.jpclett.8b02525.
short: M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger,
W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical
Chemistry Letters (2018) 6412–6420.
date_created: 2019-05-29T07:20:57Z
date_updated: 2022-01-06T06:50:24Z
department:
- _id: '15'
doi: 10.1021/acs.jpclett.8b02525
language:
- iso: eng
page: 6412-6420
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: The Journal of Physical Chemistry Letters
publication_identifier:
issn:
- 1948-7185
publication_status: published
status: public
title: Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy
and Quantum Chemical Analysis
type: journal_article
user_id: '16199'
year: '2018'
...
---
_id: '10019'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
id: '26687'
last_name: Aldahhak
- first_name: M.
full_name: Paszkiewicz, M.
last_name: Paszkiewicz
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: F.
full_name: Allegretti, F.
last_name: Allegretti
- first_name: S.
full_name: Tebi, S.
last_name: Tebi
- first_name: A. C.
full_name: Papageorgiou, A. C.
last_name: Papageorgiou
- first_name: Y.-Q.
full_name: Zhang, Y.-Q.
last_name: Zhang
- first_name: L.
full_name: Zhang, L.
last_name: Zhang
- first_name: T.
full_name: Lin, T.
last_name: Lin
- first_name: T.
full_name: Paintner, T.
last_name: Paintner
- first_name: R.
full_name: Koch, R.
last_name: Koch
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: J. V.
full_name: Barth, J. V.
last_name: Barth
- first_name: W.
full_name: Schöfberger, W.
last_name: Schöfberger
- first_name: S.
full_name: Müllegger, S.
last_name: Müllegger
- first_name: F.
full_name: Klappenberger, F.
last_name: Klappenberger
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
citation:
ama: 'Aldahhak H, Paszkiewicz M, Rauls E, et al. Identifying On-Surface Site-Selective
Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base
Corroles on Ag(111). Chemistry - A European Journal. 2018:6787-6797. doi:10.1002/chem.201705921'
apa: 'Aldahhak, H., Paszkiewicz, M., Rauls, E., Allegretti, F., Tebi, S., Papageorgiou,
A. C., … Gerstmann, U. (2018). Identifying On-Surface Site-Selective Chemical
Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles
on Ag(111). Chemistry - A European Journal, 6787–6797. https://doi.org/10.1002/chem.201705921'
bibtex: '@article{Aldahhak_Paszkiewicz_Rauls_Allegretti_Tebi_Papageorgiou_Zhang_Zhang_Lin_Paintner_et
al._2018, title={Identifying On-Surface Site-Selective Chemical Conversions by
Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)},
DOI={10.1002/chem.201705921},
journal={Chemistry - A European Journal}, author={Aldahhak, Hazem and Paszkiewicz,
M. and Rauls, E. and Allegretti, F. and Tebi, S. and Papageorgiou, A. C. and Zhang,
Y.-Q. and Zhang, L. and Lin, T. and Paintner, T. and et al.}, year={2018}, pages={6787–6797}
}'
chicago: 'Aldahhak, Hazem, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.
C. Papageorgiou, Y.-Q. Zhang, et al. “Identifying On-Surface Site-Selective Chemical
Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles
on Ag(111).” Chemistry - A European Journal, 2018, 6787–97. https://doi.org/10.1002/chem.201705921.'
ieee: 'H. Aldahhak et al., “Identifying On-Surface Site-Selective Chemical
Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles
on Ag(111),” Chemistry - A European Journal, pp. 6787–6797, 2018.'
mla: 'Aldahhak, Hazem, et al. “Identifying On-Surface Site-Selective Chemical Conversions
by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111).”
Chemistry - A European Journal, 2018, pp. 6787–97, doi:10.1002/chem.201705921.'
short: H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou,
Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth,
W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European
Journal (2018) 6787–6797.
date_created: 2019-05-29T07:37:30Z
date_updated: 2022-01-06T06:50:24Z
department:
- _id: '15'
doi: 10.1002/chem.201705921
language:
- iso: eng
page: 6787-6797
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Chemistry - A European Journal
publication_identifier:
issn:
- 0947-6539
publication_status: published
status: public
title: 'Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided
NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)'
type: journal_article
user_id: '16199'
year: '2018'
...
---
_id: '4769'
abstract:
- lang: eng
text: "In recent years, Raman spectroscopy has been used to visualize and analyze
ferroelectric domain structures.\r\nThe technique makes use of the fact that the
intensity or frequency of certain phonons is strongly influenced\r\nby the presence
of domain walls. Although the method is used frequently, the underlying mechanism
responsible\r\nfor the changes in the spectra is not fully understood. This inhibits
deeper analysis of domain structures based\r\non this method. Two different models
have been proposed. However, neither model completely explains all\r\nobservations.
In this work, we have systematically investigated domain walls in different scattering
geometries\r\nwith Raman spectroscopy in the common ferroelectric materials used
in integrated optics, i.e., KTiOPO4,\r\nLiNbO3, and LiTaO3. Based on the two models,
we can demonstrate that the observed contrast for domain\r\nwalls is in fact based
on two different effects. We can identify on the one hand microscopic changes
at the\r\ndomain wall, e.g., strain and electric fields, and on the other hand
a macroscopic change of selection rules at the\r\ndomain wall. While the macroscopic
relaxation of selection rules can be explained by the directional dispersion\r\nof
the phonons in agreement with previous propositions, the microscopic changes can
be explained qualitatively\r\nin terms of a simplified atomistic model."
article_type: original
author:
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Julian
full_name: Brockmeier, Julian
id: '44807'
last_name: Brockmeier
- first_name: Christof
full_name: Eigner, Christof
id: '13244'
last_name: Eigner
orcid: https://orcid.org/0000-0002-5693-3083
- first_name: P.
full_name: Mackwitz, P.
last_name: Mackwitz
- first_name: K.
full_name: Spychala, K.
last_name: Spychala
- first_name: Christine
full_name: Silberhorn, Christine
id: '26263'
last_name: Silberhorn
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
citation:
ama: 'Rüsing M, Neufeld S, Brockmeier J, et al. Imaging of 180∘ ferroelectric domain
walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the
contrast mechanism. Physical Review Materials. 2018;2(10). doi:10.1103/physrevmaterials.2.103801'
apa: 'Rüsing, M., Neufeld, S., Brockmeier, J., Eigner, C., Mackwitz, P., Spychala,
K., Silberhorn, C., Schmidt, W. G., Berth, G., Zrenner, A., & Sanna, S. (2018).
Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal
Raman spectroscopy: Unraveling the contrast mechanism. Physical Review Materials,
2(10). https://doi.org/10.1103/physrevmaterials.2.103801'
bibtex: '@article{Rüsing_Neufeld_Brockmeier_Eigner_Mackwitz_Spychala_Silberhorn_Schmidt_Berth_Zrenner_et
al._2018, title={Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics
by confocal Raman spectroscopy: Unraveling the contrast mechanism}, volume={2},
DOI={10.1103/physrevmaterials.2.103801},
number={10}, journal={Physical Review Materials}, publisher={American Physical
Society (APS)}, author={Rüsing, Michael and Neufeld, Sergej and Brockmeier, Julian
and Eigner, Christof and Mackwitz, P. and Spychala, K. and Silberhorn, Christine
and Schmidt, Wolf Gero and Berth, Gerhard and Zrenner, Artur and et al.}, year={2018}
}'
chicago: 'Rüsing, Michael, Sergej Neufeld, Julian Brockmeier, Christof Eigner, P.
Mackwitz, K. Spychala, Christine Silberhorn, et al. “Imaging of 180∘ Ferroelectric
Domain Walls in Uniaxial Ferroelectrics by Confocal Raman Spectroscopy: Unraveling
the Contrast Mechanism.” Physical Review Materials 2, no. 10 (2018). https://doi.org/10.1103/physrevmaterials.2.103801.'
ieee: 'M. Rüsing et al., “Imaging of 180∘ ferroelectric domain walls in uniaxial
ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism,”
Physical Review Materials, vol. 2, no. 10, 2018, doi: 10.1103/physrevmaterials.2.103801.'
mla: 'Rüsing, Michael, et al. “Imaging of 180∘ Ferroelectric Domain Walls in Uniaxial
Ferroelectrics by Confocal Raman Spectroscopy: Unraveling the Contrast Mechanism.”
Physical Review Materials, vol. 2, no. 10, American Physical Society (APS),
2018, doi:10.1103/physrevmaterials.2.103801.'
short: M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala,
C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials
2 (2018).
date_created: 2018-10-18T08:50:47Z
date_updated: 2023-10-11T09:01:48Z
department:
- _id: '15'
- _id: '230'
- _id: '35'
- _id: '288'
doi: 10.1103/physrevmaterials.2.103801
intvolume: ' 2'
issue: '10'
language:
- iso: eng
project:
- _id: '53'
grant_number: '231447078'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
grant_number: '231447078'
name: TRR 142 - Subproject B4
- _id: '70'
grant_number: '231447078'
name: TRR 142 - Subproject B5
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
publisher: American Physical Society (APS)
status: public
title: 'Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal
Raman spectroscopy: Unraveling the contrast mechanism'
type: journal_article
user_id: '22501'
volume: 2
year: '2018'
...
---
_id: '4370'
author:
- first_name: C.
full_name: Schmidt, C.
last_name: Schmidt
- first_name: J.
full_name: Bühler, J.
last_name: Bühler
- first_name: A.-C.
full_name: Heinrich, A.-C.
last_name: Heinrich
- first_name: J.
full_name: Allerbeck, J.
last_name: Allerbeck
- first_name: R.
full_name: Podzimski, R.
last_name: Podzimski
- first_name: D.
full_name: Berghoff, D.
last_name: Berghoff
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
last_name: Schmidt
- first_name: C.
full_name: Reichl, C.
last_name: Reichl
- first_name: W.
full_name: Wegscheider, W.
last_name: Wegscheider
- first_name: D.
full_name: Brida, D.
last_name: Brida
- first_name: A.
full_name: Leitenstorfer, A.
last_name: Leitenstorfer
citation:
ama: Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark
localization in bulk gallium arsenide. Nature Communications. 2018;9(1).
doi:10.1038/s41467-018-05229-x
apa: Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff,
D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., & Leitenstorfer,
A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium
arsenide. Nature Communications, 9(1). https://doi.org/10.1038/s41467-018-05229-x
bibtex: '@article{Schmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et
al._2018, title={Signatures of transient Wannier-Stark localization in bulk gallium
arsenide}, volume={9}, DOI={10.1038/s41467-018-05229-x},
number={1}, journal={Nature Communications}, publisher={Springer Nature}, author={Schmidt,
C. and Bühler, J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and
Berghoff, D. and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider,
W. and et al.}, year={2018} }'
chicago: Schmidt, C., J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D.
Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark Localization
in Bulk Gallium Arsenide.” Nature Communications 9, no. 1 (2018). https://doi.org/10.1038/s41467-018-05229-x.
ieee: 'C. Schmidt et al., “Signatures of transient Wannier-Stark localization
in bulk gallium arsenide,” Nature Communications, vol. 9, no. 1, 2018,
doi: 10.1038/s41467-018-05229-x.'
mla: Schmidt, C., et al. “Signatures of Transient Wannier-Stark Localization in
Bulk Gallium Arsenide.” Nature Communications, vol. 9, no. 1, Springer
Nature, 2018, doi:10.1038/s41467-018-05229-x.
short: C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff,
T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer,
Nature Communications 9 (2018).
date_created: 2018-09-10T12:21:49Z
date_updated: 2023-04-21T11:32:18Z
department:
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '293'
- _id: '170'
doi: 10.1038/s41467-018-05229-x
intvolume: ' 9'
issue: '1'
language:
- iso: eng
project:
- _id: '53'
name: TRR 142
- _id: '54'
name: TRR 142 - Project Area A
- _id: '59'
name: TRR 142 - Subproject A2
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Nature Communications
publication_identifier:
issn:
- 2041-1723
publication_status: published
publisher: Springer Nature
status: public
title: Signatures of transient Wannier-Stark localization in bulk gallium arsenide
type: journal_article
user_id: '16199'
volume: 9
year: '2018'
...
---
_id: '10018'
article_number: '2890'
author:
- first_name: Claudia
full_name: Schmidt, Claudia
id: '466'
last_name: Schmidt
orcid: 0000-0003-3179-9997
- first_name: J.
full_name: Bühler, J.
last_name: Bühler
- first_name: A.-C.
full_name: Heinrich, A.-C.
last_name: Heinrich
- first_name: J.
full_name: Allerbeck, J.
last_name: Allerbeck
- first_name: R.
full_name: Podzimski, R.
last_name: Podzimski
- first_name: Daniel
full_name: Berghoff, Daniel
id: '38175'
last_name: Berghoff
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: C.
full_name: Reichl, C.
last_name: Reichl
- first_name: W.
full_name: Wegscheider, W.
last_name: Wegscheider
- first_name: D.
full_name: Brida, D.
last_name: Brida
- first_name: A.
full_name: Leitenstorfer, A.
last_name: Leitenstorfer
citation:
ama: Schmidt C, Bühler J, Heinrich A-C, et al. Signatures of transient Wannier-Stark
localization in bulk gallium arsenide. Nature Communications. 2018;9. doi:10.1038/s41467-018-05229-x
apa: Schmidt, C., Bühler, J., Heinrich, A.-C., Allerbeck, J., Podzimski, R., Berghoff,
D., Meier, T., Schmidt, W. G., Reichl, C., Wegscheider, W., Brida, D., & Leitenstorfer,
A. (2018). Signatures of transient Wannier-Stark localization in bulk gallium
arsenide. Nature Communications, 9, Article 2890. https://doi.org/10.1038/s41467-018-05229-x
bibtex: '@article{Schmidt_Bühler_Heinrich_Allerbeck_Podzimski_Berghoff_Meier_Schmidt_Reichl_Wegscheider_et
al._2018, title={Signatures of transient Wannier-Stark localization in bulk gallium
arsenide}, volume={9}, DOI={10.1038/s41467-018-05229-x},
number={2890}, journal={Nature Communications}, author={Schmidt, Claudia and Bühler,
J. and Heinrich, A.-C. and Allerbeck, J. and Podzimski, R. and Berghoff, Daniel
and Meier, Torsten and Schmidt, Wolf Gero and Reichl, C. and Wegscheider, W. and
et al.}, year={2018} }'
chicago: Schmidt, Claudia, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski,
Daniel Berghoff, Torsten Meier, et al. “Signatures of Transient Wannier-Stark
Localization in Bulk Gallium Arsenide.” Nature Communications 9 (2018).
https://doi.org/10.1038/s41467-018-05229-x.
ieee: 'C. Schmidt et al., “Signatures of transient Wannier-Stark localization
in bulk gallium arsenide,” Nature Communications, vol. 9, Art. no. 2890,
2018, doi: 10.1038/s41467-018-05229-x.'
mla: Schmidt, Claudia, et al. “Signatures of Transient Wannier-Stark Localization
in Bulk Gallium Arsenide.” Nature Communications, vol. 9, 2890, 2018, doi:10.1038/s41467-018-05229-x.
short: C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff,
T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer,
Nature Communications 9 (2018).
date_created: 2019-05-29T07:33:32Z
date_updated: 2023-04-21T11:34:48Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '293'
- _id: '230'
- _id: '429'
- _id: '35'
doi: 10.1038/s41467-018-05229-x
funded_apc: '1'
intvolume: ' 9'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '54'
name: TRR 142 - Project Area A
- _id: '59'
name: TRR 142 - Subproject A2
- _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: Nature Communications
publication_identifier:
issn:
- 2041-1723
publication_status: published
status: public
title: Signatures of transient Wannier-Stark localization in bulk gallium arsenide
type: journal_article
user_id: '16199'
volume: 9
year: '2018'
...
---
_id: '13410'
article_number: '019902'
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: 'Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Erratum: Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory
[Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials. 2018;2(1).
doi:10.1103/PhysRevMaterials.2.019902'
apa: 'Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2018). Erratum:
Optical properties of titanium-doped lithium niobate from time-dependent density-functional
theory [Phys. Rev. Materials 1, 034401 (2017)]. Physical Review Materials,
2(1). https://doi.org/10.1103/PhysRevMaterials.2.019902'
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2018, title={Erratum: Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory [Phys. Rev. Materials 1, 034401 (2017)]}, volume={2}, DOI={10.1103/PhysRevMaterials.2.019902},
number={1019902}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2018} }'
chicago: 'Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Erratum: Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent
Density-Functional Theory [Phys. Rev. Materials 1, 034401 (2017)].” Physical
Review Materials 2, no. 1 (2018). https://doi.org/10.1103/PhysRevMaterials.2.019902.'
ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials,
vol. 2, no. 1, 2018.'
mla: 'Friedrich, Michael, et al. “Erratum: Optical Properties of Titanium-Doped
Lithium Niobate from Time-Dependent Density-Functional Theory [Phys. Rev. Materials
1, 034401 (2017)].” Physical Review Materials, vol. 2, no. 1, 019902, American
Physical Society, 2018, doi:10.1103/PhysRevMaterials.2.019902.'
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
2 (2018).
date_created: 2019-09-20T11:28:23Z
date_updated: 2025-12-05T10:07:07Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
doi: 10.1103/PhysRevMaterials.2.019902
external_id:
isi:
- '000419778500006'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:11:59Z
date_updated: 2020-08-30T14:34:54Z
description: © 2018 American Physical Society
file_id: '18536'
file_name: PhysRevMaterials.2.019902.pdf
file_size: 178961
relation: main_file
title: 'Erratum: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]'
file_date_updated: 2020-08-30T14:34:54Z
has_accepted_license: '1'
intvolume: ' 2'
isi: '1'
issue: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '68'
name: TRR 142 - Subproject B3
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
eissn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '10021'
relation: other
status: public
status: public
title: 'Erratum: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]'
type: journal_article
user_id: '458'
volume: 2
year: '2018'
...
---
_id: '17065'
article_number: '1800314'
author:
- first_name: Norbert
full_name: Esser, Norbert
last_name: Esser
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Esser N, Schmidt WG. Electric Field Induced Raman Scattering at the Sb–InP(110)
Interface: The Surface Dipole Contribution. physica status solidi (b).
2018;(256). doi:10.1002/pssb.201800314'
apa: 'Esser, N., & Schmidt, W. G. (2018). Electric Field Induced Raman Scattering
at the Sb–InP(110) Interface: The Surface Dipole Contribution. Physica Status
Solidi (b), 256, Article 1800314. https://doi.org/10.1002/pssb.201800314'
bibtex: '@article{Esser_Schmidt_2018, title={Electric Field Induced Raman Scattering
at the Sb–InP(110) Interface: The Surface Dipole Contribution}, DOI={10.1002/pssb.201800314},
number={2561800314}, journal={physica status solidi (b)}, author={Esser, Norbert
and Schmidt, Wolf Gero}, year={2018} }'
chicago: 'Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering
at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status
Solidi (b), no. 256 (2018). https://doi.org/10.1002/pssb.201800314.'
ieee: 'N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the
Sb–InP(110) Interface: The Surface Dipole Contribution,” physica status solidi
(b), no. 256, Art. no. 1800314, 2018, doi: 10.1002/pssb.201800314.'
mla: 'Esser, Norbert, and Wolf Gero Schmidt. “Electric Field Induced Raman Scattering
at the Sb–InP(110) Interface: The Surface Dipole Contribution.” Physica Status
Solidi (b), no. 256, 1800314, 2018, doi:10.1002/pssb.201800314.'
short: N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).
date_created: 2020-05-29T09:48:41Z
date_updated: 2025-12-16T11:30:05Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '27'
- _id: '230'
- _id: '429'
doi: 10.1002/pssb.201800314
issue: '256'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '69'
name: 'TRR 142 - B4: TRR 142 - Subproject B4'
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
status: public
title: 'Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The
Surface Dipole Contribution'
type: journal_article
user_id: '16199'
year: '2018'
...
---
_id: '10020'
author:
- first_name: M.
full_name: Landmann, M.
last_name: Landmann
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor
heterostructures: Composition dependence and type-I–type-II transition of natural
band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical
Review B. 2017. doi:10.1103/physrevb.95.155310'
apa: 'Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites.
Physical Review B. https://doi.org/10.1103/physrevb.95.155310'
bibtex: '@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites},
DOI={10.1103/physrevb.95.155310},
journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf
Gero}, year={2017} }'
chicago: 'Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments
in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition
of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.”
Physical Review B, 2017. https://doi.org/10.1103/physrevb.95.155310.'
ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,”
Physical Review B, 2017.'
mla: 'Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures:
Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in
Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B,
2017, doi:10.1103/physrevb.95.155310.'
short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).
date_created: 2019-05-29T07:40:31Z
date_updated: 2022-01-06T06:50:24Z
department:
- _id: '15'
doi: 10.1103/physrevb.95.155310
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: 'Understanding band alignments in semiconductor heterostructures: Composition
dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites'
type: journal_article
user_id: '16199'
year: '2017'
...
---
_id: '10023'
abstract:
- lang: eng
text: We perform a comprehensive theoretical study of the structural and electronic
properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic,
monoclinic, and rhombohedral phase, based on density-functional theory. The influence
of different parametrizations of the exchange-correlation functional on the investigated
properties is analyzed in detail, and the results are compared to available experimental
data. We argue that the PBEsol and AM05 generalized gradient approximations as
well as the RTPSS meta-generalized gradient approximation yield consistently accurate
structural data for both the external and internal degrees of freedom and are
overall superior to the local-density approximation or other conventional generalized
gradient approximations for the structural characterization of KNbO3. Band-structure
calculations using a HSE-type hybrid functional further indicate significant near
degeneracies of band-edge states in all phases which are expected to be relevant
for the optical response of the material.
article_number: '3981317'
article_type: original
author:
- first_name: Falko
full_name: Schmidt, Falko
id: '35251'
last_name: Schmidt
orcid: 0000-0002-5071-5528
- first_name: Marc
full_name: Landmann, Marc
last_name: Landmann
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Nicola
full_name: Argiolas, Nicola
last_name: Argiolas
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W.
G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering, 2017, Article 3981317.
https://doi.org/10.1155/2017/3981317
bibtex: '@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017,
title={Consistent atomic geometries and electronic structure of five phases of
potassium niobate from density-functional theory}, volume={2017}, DOI={10.1155/2017/3981317},
number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi},
author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola
and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }'
chicago: Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna,
Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic
Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”
Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
ieee: 'F. Schmidt et al., “Consistent atomic geometries and electronic structure
of five phases of potassium niobate from density-functional theory,” Advances
in Materials Science and Engineering, vol. 2017, Art. no. 3981317, 2017, doi:
10.1155/2017/3981317.'
mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure
of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances
in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
short: F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A.
Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
date_created: 2019-05-29T07:48:32Z
date_updated: 2025-12-05T09:58:11Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1155/2017/3981317
external_id:
isi:
- '000394873300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:27:19Z
date_updated: 2020-08-30T14:37:31Z
description: Creative Commons Attribution 4.0 International Public License (CC BY
4.0)
file_id: '18538'
file_name: 3981317.pdf
file_size: 985948
relation: main_file
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
file_date_updated: 2020-08-30T14:37:31Z
has_accepted_license: '1'
intvolume: ' 2017'
isi: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advances in Materials Science and Engineering
publication_identifier:
eissn:
- 1687-8442
issn:
- 1687-8434
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Consistent atomic geometries and electronic structure of five phases of potassium
niobate from density-functional theory
type: journal_article
user_id: '16199'
volume: 2017
year: '2017'
...
---
_id: '10021'
abstract:
- lang: eng
text: The optical properties of pristine and titanium-doped LiNbO3 are modeled from
first principles. The dielectric functions are calculated within time-dependent
density-functional theory, and a model long-range contribution is employed for
the exchange-correlation kernel in order to account for the electron-hole binding.
Our study focuses on the influence of substitutional titanium atoms on lithium
sites. We show that an increasing titanium concentration enhances the values of
the refractive indices and the reflectivity.
article_number: '034401'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Optical properties of titanium-doped
lithium niobate from time-dependent density-functional theory. Physical Review
Materials. 2017;1(3). doi:10.1103/PhysRevMaterials.1.034401
apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Optical
properties of titanium-doped lithium niobate from time-dependent density-functional
theory. Physical Review Materials, 1(3), Article 034401. https://doi.org/10.1103/PhysRevMaterials.1.034401
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory},
volume={1}, DOI={10.1103/PhysRevMaterials.1.034401},
number={3034401}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2017} }'
chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Optical Properties of Titanium-Doped Lithium Niobate from Time-Dependent Density-Functional
Theory.” Physical Review Materials 1, no. 3 (2017). https://doi.org/10.1103/PhysRevMaterials.1.034401.
ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Optical properties
of titanium-doped lithium niobate from time-dependent density-functional theory,”
Physical Review Materials, vol. 1, no. 3, Art. no. 034401, 2017, doi: 10.1103/PhysRevMaterials.1.034401.'
mla: Friedrich, Michael, et al. “Optical Properties of Titanium-Doped Lithium Niobate
from Time-Dependent Density-Functional Theory.” Physical Review Materials,
vol. 1, no. 3, 034401, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.034401.
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
1 (2017).
date_created: 2019-05-29T07:42:33Z
date_updated: 2025-12-05T10:07:07Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.034401
external_id:
isi:
- '000416562300001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:39:54Z
date_updated: 2020-08-30T14:36:11Z
description: © 2017 American Physical Society
file_id: '18467'
file_name: PhysRevMaterials.1.034401.pdf
file_size: 708075
relation: main_file
title: Optical properties of titanium-doped lithium niobate from time-dependent
density-functional theory
file_date_updated: 2020-08-30T14:36:11Z
has_accepted_license: '1'
intvolume: ' 1'
isi: '1'
issue: '3'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '68'
name: TRR 142 - Subproject B3
publication: Physical Review Materials
publication_identifier:
issn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '13410'
relation: other
status: public
status: public
title: Optical properties of titanium-doped lithium niobate from time-dependent density-functional
theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13416'
abstract:
- lang: eng
text: 'The optical properties of congruent lithium niobate are analyzed from first
principles. The dielectric function of the material is calculated within time-dependent
density-functional theory. The effects of isolated intrinsic defects and defect
pairs, including the NbLi4+ antisite and the NbLi4+−NbNb4+ pair, commonly addressed
as a bound polaron and bipolaron, respectively, are discussed in detail. In addition,
we present further possible realizations of polaronic and bipolaronic systems.
The absorption feature around 1.64 eV, ascribed to small bound polarons [O. F.
Schirmer et al., J. Phys.: Condens. Matter 21, 123201 (2009)], is nicely reproduced
within these models. Among the investigated defects, we find that the presence
of bipolarons at bound interstitial-vacancy pairs NbV−VLi can best explain the
experimentally observed broad absorption band at 2.5 eV. Our results provide a
microscopic model for the observed optical spectra and suggest that, besides NbLi
antisites and Nb and Li vacancies, Nb interstitials are also formed in congruent
lithium-niobate samples.'
article_number: '054406'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schmidt WG, Schindlmayr A, Sanna S. Polaron optical absorption
in congruent lithium niobate from time-dependent density-functional theory. Physical
Review Materials. 2017;1(5). doi:10.1103/PhysRevMaterials.1.054406
apa: Friedrich, M., Schmidt, W. G., Schindlmayr, A., & Sanna, S. (2017). Polaron
optical absorption in congruent lithium niobate from time-dependent density-functional
theory. Physical Review Materials, 1(5), Article 054406. https://doi.org/10.1103/PhysRevMaterials.1.054406
bibtex: '@article{Friedrich_Schmidt_Schindlmayr_Sanna_2017, title={Polaron optical
absorption in congruent lithium niobate from time-dependent density-functional
theory}, volume={1}, DOI={10.1103/PhysRevMaterials.1.054406},
number={5054406}, journal={Physical Review Materials}, publisher={American Physical
Society}, author={Friedrich, Michael and Schmidt, Wolf Gero and Schindlmayr, Arno
and Sanna, Simone}, year={2017} }'
chicago: Friedrich, Michael, Wolf Gero Schmidt, Arno Schindlmayr, and Simone Sanna.
“Polaron Optical Absorption in Congruent Lithium Niobate from Time-Dependent Density-Functional
Theory.” Physical Review Materials 1, no. 5 (2017). https://doi.org/10.1103/PhysRevMaterials.1.054406.
ieee: 'M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical
absorption in congruent lithium niobate from time-dependent density-functional
theory,” Physical Review Materials, vol. 1, no. 5, Art. no. 054406, 2017,
doi: 10.1103/PhysRevMaterials.1.054406.'
mla: Friedrich, Michael, et al. “Polaron Optical Absorption in Congruent Lithium
Niobate from Time-Dependent Density-Functional Theory.” Physical Review Materials,
vol. 1, no. 5, 054406, American Physical Society, 2017, doi:10.1103/PhysRevMaterials.1.054406.
short: M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials
1 (2017).
date_created: 2019-09-20T11:54:25Z
date_updated: 2025-12-05T10:14:23Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '27'
doi: 10.1103/PhysRevMaterials.1.054406
external_id:
isi:
- '000416586100003'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T19:43:49Z
date_updated: 2020-08-30T14:38:50Z
description: © 2017 American Physical Society
file_id: '18468'
file_name: PhysRevMaterials.1.054406.pdf
file_size: 1417182
relation: main_file
title: Polaron optical absorption in congruent lithium niobate from time-dependent
density-functional theory
file_date_updated: 2020-08-30T14:38:50Z
has_accepted_license: '1'
intvolume: ' 1'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '68'
name: TRR 142 - Subproject B3
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review Materials
publication_identifier:
eissn:
- 2475-9953
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Polaron optical absorption in congruent lithium niobate from time-dependent
density-functional theory
type: journal_article
user_id: '16199'
volume: 1
year: '2017'
...
---
_id: '13421'
author:
- first_name: M.
full_name: Landmann, M.
last_name: Landmann
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Landmann M, Rauls E, Schmidt WG. Understanding band alignments in semiconductor
heterostructures: Composition dependence and type-I–type-II transition of natural
band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites. Physical
Review B. 2017;95(15). doi:10.1103/physrevb.95.155310'
apa: 'Landmann, M., Rauls, E., & Schmidt, W. G. (2017). Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites.
Physical Review B, 95(15). https://doi.org/10.1103/physrevb.95.155310'
bibtex: '@article{Landmann_Rauls_Schmidt_2017, title={Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites},
volume={95}, DOI={10.1103/physrevb.95.155310},
number={15}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and
Schmidt, Wolf Gero}, year={2017} }'
chicago: 'Landmann, M., E. Rauls, and Wolf Gero Schmidt. “Understanding Band Alignments
in Semiconductor Heterostructures: Composition Dependence and Type-I–Type-II Transition
of Natural Band Offsets in Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.”
Physical Review B 95, no. 15 (2017). https://doi.org/10.1103/physrevb.95.155310.'
ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments
in semiconductor heterostructures: Composition dependence and type-I–type-II transition
of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites,”
Physical Review B, vol. 95, no. 15, 2017, doi: 10.1103/physrevb.95.155310.'
mla: 'Landmann, M., et al. “Understanding Band Alignments in Semiconductor Heterostructures:
Composition Dependence and Type-I–Type-II Transition of Natural Band Offsets in
Nonpolar Zinc-BlendeAlxGa1−xN/AlyGa1−yNcomposites.” Physical Review B,
vol. 95, no. 15, 2017, doi:10.1103/physrevb.95.155310.'
short: M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).
date_created: 2019-09-20T12:04:03Z
date_updated: 2025-12-05T10:11:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '429'
doi: 10.1103/physrevb.95.155310
funded_apc: '1'
intvolume: ' 95'
issue: '15'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '66'
name: TRR 142 - Subproject B1
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: 'Understanding band alignments in semiconductor heterostructures: Composition
dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites'
type: journal_article
user_id: '16199'
volume: 95
year: '2017'
...
---
_id: '13414'
author:
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Riefer A, Schmidt WG. Solving the Bethe-Salpeter equation for the second-harmonic
generation in Zn chalcogenides. Physical Review B. 2017;96(23). doi:10.1103/physrevb.96.235206
apa: Riefer, A., & Schmidt, W. G. (2017). Solving the Bethe-Salpeter equation
for the second-harmonic generation in Zn chalcogenides. Physical Review B,
96(23). https://doi.org/10.1103/physrevb.96.235206
bibtex: '@article{Riefer_Schmidt_2017, title={Solving the Bethe-Salpeter equation
for the second-harmonic generation in Zn chalcogenides}, volume={96}, DOI={10.1103/physrevb.96.235206},
number={23}, journal={Physical Review B}, author={Riefer, A. and Schmidt, Wolf
Gero}, year={2017} }'
chicago: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation
for the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B
96, no. 23 (2017). https://doi.org/10.1103/physrevb.96.235206.
ieee: 'A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the
second-harmonic generation in Zn chalcogenides,” Physical Review B, vol.
96, no. 23, 2017, doi: 10.1103/physrevb.96.235206.'
mla: Riefer, A., and Wolf Gero Schmidt. “Solving the Bethe-Salpeter Equation for
the Second-Harmonic Generation in Zn Chalcogenides.” Physical Review B,
vol. 96, no. 23, 2017, doi:10.1103/physrevb.96.235206.
short: A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).
date_created: 2019-09-20T11:42:24Z
date_updated: 2025-12-05T10:15:21Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
- _id: '27'
- _id: '429'
doi: 10.1103/physrevb.96.235206
funded_apc: '1'
intvolume: ' 96'
issue: '23'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn
chalcogenides
type: journal_article
user_id: '16199'
volume: 96
year: '2017'
...
---
_id: '7481'
abstract:
- lang: eng
text: The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe
compounds are determined within hybrid-density-functional theory and quasiparticle
calculations. It is found that the band-edge energies calculated on the G0W0 (Zn
chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully
self-consistent QSGW calculations are required for the correct description of
the Zn 3d bands. The quasiparticle band structures are used to calculate the linear
response and second-harmonic-generation (SHG) spectra of the Zn–VI compounds.
Excitonic effects in the optical absorption are accounted for within the Bethe–Salpeter
approach. The calculated spectra are discussed in the context of previous experimental
data and present SHG measurements for ZnO.
article_number: '215702'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Nils
full_name: Weber, Nils
last_name: Weber
- first_name: Johannes
full_name: Mund, Johannes
last_name: Mund
- first_name: Dmitri R.
full_name: Yakovlev, Dmitri R.
last_name: Yakovlev
- first_name: Manfred
full_name: Bayer, Manfred
last_name: Bayer
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Cedrik
full_name: Meier, Cedrik
id: '20798'
last_name: Meier
orcid: https://orcid.org/0000-0002-3787-3572
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Weber N, Mund J, et al. Zn–VI quasiparticle gaps and optical spectra
from many-body calculations. Journal of Physics: Condensed Matter. 2017;29(21).
doi:10.1088/1361-648x/aa6b2a'
apa: 'Riefer, A., Weber, N., Mund, J., Yakovlev, D. R., Bayer, M., Schindlmayr,
A., Meier, C., & Schmidt, W. G. (2017). Zn–VI quasiparticle gaps and optical
spectra from many-body calculations. Journal of Physics: Condensed Matter,
29(21), Article 215702. https://doi.org/10.1088/1361-648x/aa6b2a'
bibtex: '@article{Riefer_Weber_Mund_Yakovlev_Bayer_Schindlmayr_Meier_Schmidt_2017,
title={Zn–VI quasiparticle gaps and optical spectra from many-body calculations},
volume={29}, DOI={10.1088/1361-648x/aa6b2a},
number={21215702}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Riefer, Arthur and Weber, Nils and Mund, Johannes and Yakovlev,
Dmitri R. and Bayer, Manfred and Schindlmayr, Arno and Meier, Cedrik and Schmidt,
Wolf Gero}, year={2017} }'
chicago: 'Riefer, Arthur, Nils Weber, Johannes Mund, Dmitri R. Yakovlev, Manfred
Bayer, Arno Schindlmayr, Cedrik Meier, and Wolf Gero Schmidt. “Zn–VI Quasiparticle
Gaps and Optical Spectra from Many-Body Calculations.” Journal of Physics:
Condensed Matter 29, no. 21 (2017). https://doi.org/10.1088/1361-648x/aa6b2a.'
ieee: 'A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from
many-body calculations,” Journal of Physics: Condensed Matter, vol. 29,
no. 21, Art. no. 215702, 2017, doi: 10.1088/1361-648x/aa6b2a.'
mla: 'Riefer, Arthur, et al. “Zn–VI Quasiparticle Gaps and Optical Spectra from
Many-Body Calculations.” Journal of Physics: Condensed Matter, vol. 29,
no. 21, 215702, IOP Publishing, 2017, doi:10.1088/1361-648x/aa6b2a.'
short: 'A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C.
Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).'
date_created: 2019-02-04T13:46:58Z
date_updated: 2025-12-16T11:07:33Z
ddc:
- '530'
department:
- _id: '287'
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '429'
- _id: '27'
doi: 10.1088/1361-648x/aa6b2a
external_id:
isi:
- '000400093100001'
pmid:
- '28374685'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:01:15Z
date_updated: 2020-08-30T14:34:08Z
description: © 2017 IOP Publishing Ltd
file_id: '18574'
file_name: Riefer_2017_J._Phys. _Condens._Matter_29_215702.pdf
file_size: 2551657
relation: main_file
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
file_date_updated: 2020-08-30T14:34:08Z
has_accepted_license: '1'
intvolume: ' 29'
isi: '1'
issue: '21'
language:
- iso: eng
pmid: '1'
project:
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '66'
name: TRR 142 - Subproject B1
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Zn–VI quasiparticle gaps and optical spectra from many-body calculations
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_id: '10026'
abstract:
- lang: eng
text: "Congruent lithium niobate and lithium tantalate mixed crystals have been
grown over the complete\r\ncompositional range with the Czochralski method. The
structural and vibrational properties of the mixed\r\ncrystals are studied extensively
by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory.
The measured lattice parameters and vibrational frequencies are in good agreement
with our theoretical\r\npredictions. The observed dependence of the Raman frequencies
on the crystal composition is discussed on the\r\nbasis of the calculated phonon
displacement patterns. The phononic contribution to the static dielectric tensor\r\nis
calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the
pronounced dependence of\r\nthe optical response on the Ta concentration, lithium
niobate tantalate mixed crystals represent a perfect model\r\nsystem to study
the properties of uniaxial mixed ferroelectric materials for application in integrated
optics."
author:
- first_name: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- first_name: Gerhard
full_name: Berth, Gerhard
id: '53'
last_name: Berth
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
- first_name: H.
full_name: Yu, H.
last_name: Yu
- first_name: Y.
full_name: Wang, Y.
last_name: Wang
- first_name: H.
full_name: Zhang, H.
last_name: Zhang
citation:
ama: Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3
mixed crystals. Physical Review B. Published online 2016. doi:10.1103/physrevb.93.184305
apa: Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A.,
Yu, H., Wang, Y., & Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3
mixed crystals. Physical Review B. https://doi.org/10.1103/physrevb.93.184305
bibtex: '@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016,
title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={10.1103/physrevb.93.184305},
journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld,
Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H.
and Wang, Y. and Zhang, H.}, year={2016} }'
chicago: Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero
Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties
of LiNb1−xTaxO3 Mixed Crystals.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.93.184305.
ieee: 'M. Rüsing et al., “Vibrational properties of LiNb1−xTaxO3 mixed crystals,”
Physical Review B, 2016, doi: 10.1103/physrevb.93.184305.'
mla: Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.”
Physical Review B, 2016, doi:10.1103/physrevb.93.184305.
short: M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu,
Y. Wang, H. Zhang, Physical Review B (2016).
date_created: 2019-05-29T07:55:07Z
date_updated: 2023-10-11T07:28:32Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1103/physrevb.93.184305
funded_apc: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
grant_number: '231447078'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
grant_number: '231447078'
name: TRR 142 - Subproject B4
- _id: '68'
grant_number: '231447078'
name: TRR 142 - Subproject B3
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Vibrational properties of LiNb1−xTaxO3 mixed crystals
type: journal_article
user_id: '22501'
year: '2016'
...
---
_id: '10024'
abstract:
- lang: eng
text: The influence of electronic many-body interactions, spin-orbit coupling, and
thermal lattice vibrations on the electronic structure of lithium niobate is calculated
from first principles. Self-energy calculations in the GW approximation show that
the inclusion of self-consistency in the Green function G and the screened Coulomb
potential W opens the band gap far stronger than found in previous G0W0 calculations
but slightly overestimates its actual value due to the neglect of excitonic effects
in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining
hybrid density functional theory with the QSGW0 scheme. The renormalization of
the band gap due to electron-phonon coupling, derived here using molecular dynamics
as well as density functional perturbation theory, reduces this value by about
0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the
fundamental gap but gives rise to a Rashba-like spin texture in the conduction
band.
article_number: '075205'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205'
apa: 'Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &
Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit
coupling, and thermal effects. Physical Review B, 93(7), Article
075205. https://doi.org/10.1103/PhysRevB.93.075205'
bibtex: '@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects}, volume={93}, DOI={10.1103/PhysRevB.93.075205},
number={7075205}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann,
Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }'
chicago: 'Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr,
and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit
Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.'
ieee: 'A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G.
Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205,
2016, doi: 10.1103/PhysRevB.93.075205.'
mla: 'Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions,
Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93,
no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.'
short: A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt,
Physical Review B 93 (2016).
date_created: 2019-05-29T07:50:59Z
date_updated: 2025-12-05T09:59:57Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '790'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1103/PhysRevB.93.075205
external_id:
isi:
- '000370794800004'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T20:36:43Z
date_updated: 2020-08-30T14:39:23Z
description: © 2016 American Physical Society
file_id: '18469'
file_name: PhysRevB.93.075205.pdf
file_size: 1314637
relation: main_file
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
file_date_updated: 2020-08-30T14:39:23Z
has_accepted_license: '1'
intvolume: ' 93'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
type: journal_article
user_id: '16199'
volume: 93
year: '2016'
...
---
_id: '10025'
abstract:
- lang: eng
text: The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are
calculated within density‐functional perturbation theory. The longitudinal optical
phonon modes are theoretically derived and compared with available experimental
data. Our results confirm the recent phonon assignment proposed by Margueron et
al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies.
A comparison with the phonon band structure of the related material LiNbO3 shows
minor differences that can be traced to the atomic‐mass difference between Ta
and Nb. The presence of phonons with imaginary frequencies for the paraelectric
phase suggests that it does not correspond to a minimum energy structure, and
is compatible with an order‐disorder type phase transition.
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and
ferroelectric transition calculated from first principles. Physica Status Solidi
B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3
phonon dispersion and ferroelectric transition calculated from first principles.
Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles}, volume={253},
DOI={10.1002/pssb.201552576},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich,
Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016},
pages={683–689} }'
chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna.
“LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”
Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.'
ieee: 'M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles,” Physica
Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.'
mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition
Calculated from First Principles.” Physica Status Solidi B, vol. 253, no.
4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi
B 253 (2016) 683–689.
date_created: 2019-05-29T07:52:52Z
date_updated: 2025-12-05T09:58:55Z
ddc:
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- _id: '27'
doi: 10.1002/pssb.201552576
external_id:
isi:
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creator: schindlm
date_created: 2020-08-28T14:22:11Z
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description: © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
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file_name: pssb.201552576.pdf
file_size: 402594
relation: main_file
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
file_date_updated: 2020-08-30T14:41:39Z
has_accepted_license: '1'
intvolume: ' 253'
isi: '1'
issue: '4'
language:
- iso: eng
page: 683-689
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
type: journal_article
user_id: '16199'
volume: 253
year: '2016'
...
---
_id: '10027'
author:
- first_name: M.
full_name: Landmann, M.
last_name: Landmann
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: M. D.
full_name: Neumann, M. D.
last_name: Neumann
- first_name: E.
full_name: Speiser, E.
last_name: Speiser
- first_name: N.
full_name: Esser, N.
last_name: Esser
citation:
ama: 'Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane:
Atomic structure, surface bands, and optical response. Physical Review B.
2015. doi:10.1103/physrevb.91.035302'
apa: 'Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &
Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response.
Physical Review B. https://doi.org/10.1103/physrevb.91.035302'
bibtex: '@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane:
Atomic structure, surface bands, and optical response}, DOI={10.1103/physrevb.91.035302},
journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf
Gero and Neumann, M. D. and Speiser, E. and Esser, N.}, year={2015} }'
chicago: 'Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser,
and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.”
Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.035302.'
ieee: 'M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser,
“GaNm-plane: Atomic structure, surface bands, and optical response,” Physical
Review B, 2015.'
mla: 'Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical
Response.” Physical Review B, 2015, doi:10.1103/physrevb.91.035302.'
short: M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser,
Physical Review B (2015).
date_created: 2019-05-29T07:58:04Z
date_updated: 2022-01-06T06:50:26Z
department:
- _id: '15'
doi: 10.1103/physrevb.91.035302
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: 'GaNm-plane: Atomic structure, surface bands, and optical response'
type: journal_article
user_id: '16199'
year: '2015'
...
---
_id: '10029'
author:
- first_name: Christian
full_name: Braun, Christian
id: '28675'
last_name: Braun
orcid: 0000-0002-3224-2683
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Braun C, Sanna S, Schmidt WG. Liquid Crystal (8CB) Molecular Adsorption on
Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry C. 2015:9342-9346.
doi:10.1021/acs.jpcc.5b00894
apa: Braun, C., Sanna, S., & Schmidt, W. G. (2015). Liquid Crystal (8CB) Molecular
Adsorption on Lithium Niobate Z-Cut Surfaces. The Journal of Physical Chemistry
C, 9342–9346. https://doi.org/10.1021/acs.jpcc.5b00894
bibtex: '@article{Braun_Sanna_Schmidt_2015, title={Liquid Crystal (8CB) Molecular
Adsorption on Lithium Niobate Z-Cut Surfaces}, DOI={10.1021/acs.jpcc.5b00894},
journal={The Journal of Physical Chemistry C}, author={Braun, Christian and Sanna,
Simone and Schmidt, Wolf Gero}, year={2015}, pages={9342–9346} }'
chicago: Braun, Christian, Simone Sanna, and Wolf Gero Schmidt. “Liquid Crystal
(8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces.” The Journal
of Physical Chemistry C, 2015, 9342–46. https://doi.org/10.1021/acs.jpcc.5b00894.
ieee: C. Braun, S. Sanna, and W. G. Schmidt, “Liquid Crystal (8CB) Molecular Adsorption
on Lithium Niobate Z-Cut Surfaces,” The Journal of Physical Chemistry C,
pp. 9342–9346, 2015.
mla: Braun, Christian, et al. “Liquid Crystal (8CB) Molecular Adsorption on Lithium
Niobate Z-Cut Surfaces.” The Journal of Physical Chemistry C, 2015, pp.
9342–46, doi:10.1021/acs.jpcc.5b00894.
short: C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015)
9342–9346.
date_created: 2019-05-29T08:37:53Z
date_updated: 2022-01-06T06:50:26Z
department:
- _id: '15'
doi: 10.1021/acs.jpcc.5b00894
funded_apc: '1'
language:
- iso: eng
page: 9342-9346
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
type: journal_article
user_id: '16199'
year: '2015'
...
---
_id: '10031'
author:
- first_name: Yanlu
full_name: Li, Yanlu
last_name: Li
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Li Y, Schmidt WG, Sanna S. Defect complexes in congruentLiNbO3and their optical
signatures. Physical Review B. 2015. doi:10.1103/physrevb.91.174106
apa: Li, Y., Schmidt, W. G., & Sanna, S. (2015). Defect complexes in congruentLiNbO3and
their optical signatures. Physical Review B. https://doi.org/10.1103/physrevb.91.174106
bibtex: '@article{Li_Schmidt_Sanna_2015, title={Defect complexes in congruentLiNbO3and
their optical signatures}, DOI={10.1103/physrevb.91.174106},
journal={Physical Review B}, author={Li, Yanlu and Schmidt, Wolf Gero and Sanna,
Simone}, year={2015} }'
chicago: Li, Yanlu, Wolf Gero Schmidt, and Simone Sanna. “Defect Complexes in CongruentLiNbO3and
Their Optical Signatures.” Physical Review B, 2015. https://doi.org/10.1103/physrevb.91.174106.
ieee: Y. Li, W. G. Schmidt, and S. Sanna, “Defect complexes in congruentLiNbO3and
their optical signatures,” Physical Review B, 2015.
mla: Li, Yanlu, et al. “Defect Complexes in CongruentLiNbO3and Their Optical Signatures.”
Physical Review B, 2015, doi:10.1103/physrevb.91.174106.
short: Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).
date_created: 2019-05-29T08:42:52Z
date_updated: 2022-01-06T06:50:27Z
department:
- _id: '15'
doi: 10.1103/physrevb.91.174106
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: Defect complexes in congruentLiNbO3and their optical signatures
type: journal_article
user_id: '16199'
year: '2015'
...