---
_id: '13520'
abstract:
- lang: eng
text: Atomistic simulations in the framework of the density functional theory have
been used to model morphologic and vibrational properties of lithium niobate–lithium
tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters
such as the crystal volume and the lattice parameters a and c vary roughly linearly
from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior.
Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes
become harder with increasing Nb concentration. TO3 becomes softer with increasing
Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes
are characterized by a pronounced stoichiometry dependence. Frequency shifts as
large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore,
spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy),
can be employed for a direct and non-destructive determination of the crystal
composition.
author:
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- first_name: Sergej
full_name: Neufeld, Sergej
id: '23261'
last_name: Neufeld
- 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: Michael
full_name: Rüsing, Michael
id: '22501'
last_name: Rüsing
orcid: 0000-0003-4682-4577
- first_name: A.
full_name: Widhalm, A.
last_name: Widhalm
- first_name: Artur
full_name: Zrenner, Artur
id: '606'
last_name: Zrenner
orcid: 0000-0002-5190-0944
citation:
ama: Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
Crystals. Ferroelectrics. 2013;447(1):63-68. doi:10.1080/00150193.2013.821893
apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M.,
Widhalm, A., & Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
Crystals. Ferroelectrics, 447(1), 63–68. https://doi.org/10.1080/00150193.2013.821893
bibtex: '@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013,
title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447},
DOI={10.1080/00150193.2013.821893},
number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and
Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael
and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }'
chicago: 'Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth,
Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
Crystals.” Ferroelectrics 447, no. 1 (2013): 63–68. https://doi.org/10.1080/00150193.2013.821893.'
ieee: 'S. Sanna et al., “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”
Ferroelectrics, vol. 447, no. 1, pp. 63–68, 2013, doi: 10.1080/00150193.2013.821893.'
mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”
Ferroelectrics, vol. 447, no. 1, 2013, pp. 63–68, doi:10.1080/00150193.2013.821893.
short: S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm,
A. Zrenner, Ferroelectrics 447 (2013) 63–68.
date_created: 2019-09-30T13:50:40Z
date_updated: 2023-10-09T08:22:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1080/00150193.2013.821893
intvolume: ' 447'
issue: '1'
keyword:
- Ferroelectrics
- vibrational properties
- LiNbO3
- LiTaO3
- mixed crystals
language:
- iso: eng
page: 63-68
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ferroelectrics
publication_identifier:
issn:
- 0015-0193
- 1563-5112
publication_status: published
status: public
title: Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
type: journal_article
user_id: '14931'
volume: 447
year: '2013'
...
---
_id: '13517'
author:
- first_name: Anton
full_name: Jesser, Anton
last_name: Jesser
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: 'Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical
benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and
many-body perturbation theory†. Journal of Computational Chemistry. 2013;35(1-2):1-17.
doi:10.1002/jcc.23449'
apa: 'Jesser, A., Rohrmüller, M., Schmidt, W. G., & Herres-Pawlis, S. (2013).
Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
Insights from TD-DFT and many-body perturbation theory†. Journal of Computational
Chemistry, 35(1–2), 1–17. https://doi.org/10.1002/jcc.23449'
bibtex: '@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical
and optical benchmarking of copper guanidine-quinoline complexes: Insights from
TD-DFT and many-body perturbation theory†}, volume={35}, DOI={10.1002/jcc.23449},
number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton
and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013},
pages={1–17} }'
chicago: 'Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis.
“Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes:
Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal of Computational
Chemistry 35, no. 1–2 (2013): 1–17. https://doi.org/10.1002/jcc.23449.'
ieee: 'A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical
and optical benchmarking of copper guanidine-quinoline complexes: Insights from
TD-DFT and many-body perturbation theory†,” Journal of Computational Chemistry,
vol. 35, no. 1–2, pp. 1–17, 2013, doi: 10.1002/jcc.23449.'
mla: 'Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline
Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” Journal
of Computational Chemistry, vol. 35, no. 1–2, 2013, pp. 1–17, doi:10.1002/jcc.23449.'
short: A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational
Chemistry 35 (2013) 1–17.
date_created: 2019-09-30T13:44:05Z
date_updated: 2025-12-05T10:27:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '27'
doi: 10.1002/jcc.23449
intvolume: ' 35'
issue: 1-2
language:
- iso: eng
page: 1-17
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: 'Geometrical and optical benchmarking of copper guanidine-quinoline complexes:
Insights from TD-DFT and many-body perturbation theory†'
type: journal_article
user_id: '16199'
volume: 35
year: '2013'
...
---
_id: '13521'
author:
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: S.
full_name: Rode, S.
last_name: Rode
- first_name: R.
full_name: Hölscher, R.
last_name: Hölscher
- first_name: S.
full_name: Klassen, S.
last_name: Klassen
- first_name: C.
full_name: Marutschke, C.
last_name: Marutschke
- first_name: K.
full_name: Kobayashi, K.
last_name: Kobayashi
- first_name: H.
full_name: Yamada, H.
last_name: Yamada
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: A.
full_name: Kühnle, A.
last_name: Kühnle
citation:
ama: Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction
in strongly polar lithium niobate surfaces. Physical Review B. 2013;88.
doi:10.1103/physrevb.88.115422
apa: Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi,
K., Yamada, H., Schmidt, W. G., & Kühnle, A. (2013). Charge compensation by
long-period reconstruction in strongly polar lithium niobate surfaces. Physical
Review B, 88. https://doi.org/10.1103/physrevb.88.115422
bibtex: '@article{Sanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013,
title={Charge compensation by long-period reconstruction in strongly polar lithium
niobate surfaces}, volume={88}, DOI={10.1103/physrevb.88.115422},
journal={Physical Review B}, author={Sanna, S. and Rode, S. and Hölscher, R. and
Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf
Gero and Kühnle, A.}, year={2013} }'
chicago: Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period
Reconstruction in Strongly Polar Lithium Niobate Surfaces.” Physical Review
B 88 (2013). https://doi.org/10.1103/physrevb.88.115422.
ieee: 'S. Sanna et al., “Charge compensation by long-period reconstruction
in strongly polar lithium niobate surfaces,” Physical Review B, vol. 88,
2013, doi: 10.1103/physrevb.88.115422.'
mla: Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly
Polar Lithium Niobate Surfaces.” Physical Review B, vol. 88, 2013, doi:10.1103/physrevb.88.115422.
short: S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi,
H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).
date_created: 2019-09-30T13:54:23Z
date_updated: 2025-12-05T10:30:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.88.115422
intvolume: ' 88'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: Charge compensation by long-period reconstruction in strongly polar lithium
niobate surfaces
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '13522'
author:
- first_name: Hazem
full_name: Aldahhak, Hazem
last_name: Aldahhak
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
citation:
ama: Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100).
Surface Science. 2013;617:242-248. doi:10.1016/j.susc.2013.08.003
apa: Aldahhak, H., Schmidt, W. G., & Rauls, E. (2013). Adsorption of PTCDA on
NaCl(100) and KCl(100). Surface Science, 617, 242–248. https://doi.org/10.1016/j.susc.2013.08.003
bibtex: '@article{Aldahhak_Schmidt_Rauls_2013, title={Adsorption of PTCDA on NaCl(100)
and KCl(100)}, volume={617}, DOI={10.1016/j.susc.2013.08.003},
journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and
Rauls, E.}, year={2013}, pages={242–248} }'
chicago: 'Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA
on NaCl(100) and KCl(100).” Surface Science 617 (2013): 242–48. https://doi.org/10.1016/j.susc.2013.08.003.'
ieee: 'H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100)
and KCl(100),” Surface Science, vol. 617, pp. 242–248, 2013, doi: 10.1016/j.susc.2013.08.003.'
mla: Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” Surface
Science, vol. 617, 2013, pp. 242–48, doi:10.1016/j.susc.2013.08.003.
short: H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.
date_created: 2019-09-30T13:59:04Z
date_updated: 2025-12-05T10:30:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '27'
doi: 10.1016/j.susc.2013.08.003
intvolume: ' 617'
language:
- iso: eng
page: 242-248
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
issn:
- 0039-6028
publication_status: published
status: public
title: Adsorption of PTCDA on NaCl(100) and KCl(100)
type: journal_article
user_id: '16199'
volume: 617
year: '2013'
...
---
_id: '13519'
author:
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
Response fromFirst-PrinciplesCalculations. Ferroelectrics. 2013;447:78-85.
doi:10.1080/00150193.2013.821904
apa: Riefer, A., Sanna, S., & Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics,
447, 78–85. https://doi.org/10.1080/00150193.2013.821904
bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={10.1080/00150193.2013.821904},
journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
year={2013}, pages={78–85} }'
chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics
447 (2013): 78–85. https://doi.org/10.1080/00150193.2013.821904.'
ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics,
vol. 447, pp. 78–85, 2013, doi: 10.1080/00150193.2013.821904.'
mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-09-30T13:49:40Z
date_updated: 2025-12-05T10:30:58Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
intvolume: ' 447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
issn:
- 0015-0193
- 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
year: '2013'
...
---
_id: '13528'
author:
- first_name: B. M.
full_name: George, B. M.
last_name: George
- first_name: J.
full_name: Behrends, J.
last_name: Behrends
- first_name: A.
full_name: Schnegg, A.
last_name: Schnegg
- first_name: T. F.
full_name: Schulze, T. F.
last_name: Schulze
- first_name: M.
full_name: Fehr, M.
last_name: Fehr
- first_name: L.
full_name: Korte, L.
last_name: Korte
- first_name: B.
full_name: Rech, B.
last_name: Rech
- first_name: K.
full_name: Lips, K.
last_name: Lips
- first_name: M.
full_name: Rohrmüller, M.
last_name: Rohrmüller
- 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: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States
in Silicon Heterojunction Solar Cells. Physical Review Letters. 2013;110(13).
doi:10.1103/physrevlett.110.136803
apa: George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte,
L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., & Gerstmann,
U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar
Cells. Physical Review Letters, 110(13). https://doi.org/10.1103/physrevlett.110.136803
bibtex: '@article{George_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et
al._2013, title={Atomic Structure of Interface States in Silicon Heterojunction
Solar Cells}, volume={110}, DOI={10.1103/physrevlett.110.136803},
number={13}, journal={Physical Review Letters}, author={George, B. M. and Behrends,
J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B.
and Lips, K. and Rohrmüller, M. and Rauls, E. and et al.}, year={2013} }'
chicago: George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte,
B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction
Solar Cells.” Physical Review Letters 110, no. 13 (2013). https://doi.org/10.1103/physrevlett.110.136803.
ieee: 'B. M. George et al., “Atomic Structure of Interface States in Silicon
Heterojunction Solar Cells,” Physical Review Letters, vol. 110, no. 13,
2013, doi: 10.1103/physrevlett.110.136803.'
mla: George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction
Solar Cells.” Physical Review Letters, vol. 110, no. 13, 2013, doi:10.1103/physrevlett.110.136803.
short: B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B.
Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review
Letters 110 (2013).
date_created: 2019-09-30T14:18:37Z
date_updated: 2025-12-05T10:49:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.110.136803
intvolume: ' 110'
issue: '13'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
issn:
- 0031-9007
- 1079-7114
publication_status: published
status: public
title: Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
type: journal_article
user_id: '16199'
volume: 110
year: '2013'
...
---
_id: '13527'
author:
- first_name: M.
full_name: Rohrmüller, M.
last_name: Rohrmüller
- first_name: S.
full_name: Herres-Pawlis, S.
last_name: Herres-Pawlis
- first_name: M.
full_name: Witte, M.
last_name: Witte
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo
dicopper complexes studied within (time-dependent) density-functional and many-body
perturbation theory. Journal of Computational Chemistry. 2013;34:1035-1045.
doi:10.1002/jcc.23230
apa: Rohrmüller, M., Herres-Pawlis, S., Witte, M., & Schmidt, W. G. (2013).
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
density-functional and many-body perturbation theory. Journal of Computational
Chemistry, 34, 1035–1045. https://doi.org/10.1002/jcc.23230
bibtex: '@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo
and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
and many-body perturbation theory}, volume={34}, DOI={10.1002/jcc.23230},
journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis,
S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }'
chicago: 'Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo
and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional
and Many-Body Perturbation Theory.” Journal of Computational Chemistry
34 (2013): 1035–45. https://doi.org/10.1002/jcc.23230.'
ieee: 'M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo
and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
and many-body perturbation theory,” Journal of Computational Chemistry,
vol. 34, pp. 1035–1045, 2013, doi: 10.1002/jcc.23230.'
mla: Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied
within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”
Journal of Computational Chemistry, vol. 34, 2013, pp. 1035–45, doi:10.1002/jcc.23230.
short: M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational
Chemistry 34 (2013) 1035–1045.
date_created: 2019-09-30T14:17:17Z
date_updated: 2025-12-05T10:50:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23230
intvolume: ' 34'
language:
- iso: eng
page: 1035-1045
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
publication_status: published
status: public
title: Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
density-functional and many-body perturbation theory
type: journal_article
user_id: '16199'
volume: 34
year: '2013'
...
---
_id: '13525'
abstract:
- lang: eng
text: The frequency-dependent dielectric function and the second-order polarizability
tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
are based on the electronic structure obtained from density-functional theory.
The subsequent application of the GW approximation to account for quasiparticle
effects and the solution of the Bethe-Salpeter equation for the stoichiometric
material yield a dielectric function that slightly overestimates the absorption
onset and the oscillator strength in comparison with experimental measurements.
Calculations at the level of the independent-particle approximation indicate that
these deficiencies are, at least, partially related to the neglect of intrinsic
defects typical for the congruent material. The second-order polarizability calculated
within the independent-particle approximation predicts strong nonlinear coefficients
for photon energies above 1.5 eV. The comparison with measured data suggests that
the inclusion of self-energy effects in the nonlinear optical response leads to
a better agreement with experiments. The intrinsic defects of congruent samples
reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components,
further improving the agreement between experiments and theory.
article_number: '195208'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- 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, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric
and congruent lithium niobate from first-principles calculations. Physical
Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
apa: Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical
response of stoichiometric and congruent lithium niobate from first-principles
calculations. Physical Review B, 87(19), Article 195208. https://doi.org/10.1103/PhysRevB.87.195208
bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations},
volume={87}, DOI={10.1103/PhysRevB.87.195208},
number={19195208}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf
Gero}, year={2013} }'
chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt.
“Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles
Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
ieee: 'A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations,”
Physical Review B, vol. 87, no. 19, Art. no. 195208, 2013, doi: 10.1103/PhysRevB.87.195208.'
mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
Niobate from First-Principles Calculations.” Physical Review B, vol. 87,
no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
date_created: 2019-09-30T14:11:18Z
date_updated: 2025-12-05T10:51:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/PhysRevB.87.195208
external_id:
isi:
- '000319391000002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:06:46Z
date_updated: 2020-08-30T14:53:40Z
description: © 2013 American Physical Society
file_id: '18478'
file_name: PhysRevB.87.195208.pdf
file_size: 791961
relation: main_file
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
file_date_updated: 2020-08-30T14:53:40Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...
---
_id: '15867'
author:
- first_name: Raphael
full_name: Tautz, Raphael
last_name: Tautz
- first_name: Enrico
full_name: Da Como, Enrico
last_name: Da Como
- first_name: Christian
full_name: Wiebeler, Christian
last_name: Wiebeler
- first_name: Giancarlo
full_name: Soavi, Giancarlo
last_name: Soavi
- first_name: Ines
full_name: Dumsch, Ines
last_name: Dumsch
- first_name: Nils
full_name: Fröhlich, Nils
last_name: Fröhlich
- first_name: Giulia
full_name: Grancini, Giulia
last_name: Grancini
- first_name: Sybille
full_name: Allard, Sybille
last_name: Allard
- first_name: Ullrich
full_name: Scherf, Ullrich
last_name: Scherf
- first_name: Giulio
full_name: Cerullo, Giulio
last_name: Cerullo
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: Jochen
full_name: Feldmann, Jochen
last_name: Feldmann
citation:
ama: 'Tautz R, Da Como E, Wiebeler C, et al. Charge Photogeneration in Donor–Acceptor
Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.
Journal of the American Chemical Society. Published online 2013:4282-4290.
doi:10.1021/ja309252a'
apa: 'Tautz, R., Da Como, E., Wiebeler, C., Soavi, G., Dumsch, I., Fröhlich, N.,
Grancini, G., Allard, S., Scherf, U., Cerullo, G., Schumacher, S., & Feldmann,
J. (2013). Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence
of Excess Excitation Energy and Chain Length. Journal of the American Chemical
Society, 4282–4290. https://doi.org/10.1021/ja309252a'
bibtex: '@article{Tautz_Da Como_Wiebeler_Soavi_Dumsch_Fröhlich_Grancini_Allard_Scherf_Cerullo_et
al._2013, title={Charge Photogeneration in Donor–Acceptor Conjugated Materials:
Influence of Excess Excitation Energy and Chain Length}, DOI={10.1021/ja309252a},
journal={Journal of the American Chemical Society}, author={Tautz, Raphael and
Da Como, Enrico and Wiebeler, Christian and Soavi, Giancarlo and Dumsch, Ines
and Fröhlich, Nils and Grancini, Giulia and Allard, Sybille and Scherf, Ullrich
and Cerullo, Giulio and et al.}, year={2013}, pages={4282–4290} }'
chicago: 'Tautz, Raphael, Enrico Da Como, Christian Wiebeler, Giancarlo Soavi, Ines
Dumsch, Nils Fröhlich, Giulia Grancini, et al. “Charge Photogeneration in Donor–Acceptor
Conjugated Materials: Influence of Excess Excitation Energy and Chain Length.”
Journal of the American Chemical Society, 2013, 4282–90. https://doi.org/10.1021/ja309252a.'
ieee: 'R. Tautz et al., “Charge Photogeneration in Donor–Acceptor Conjugated
Materials: Influence of Excess Excitation Energy and Chain Length,” Journal
of the American Chemical Society, pp. 4282–4290, 2013, doi: 10.1021/ja309252a.'
mla: 'Tautz, Raphael, et al. “Charge Photogeneration in Donor–Acceptor Conjugated
Materials: Influence of Excess Excitation Energy and Chain Length.” Journal
of the American Chemical Society, 2013, pp. 4282–90, doi:10.1021/ja309252a.'
short: R. Tautz, E. Da Como, C. Wiebeler, G. Soavi, I. Dumsch, N. Fröhlich, G. Grancini,
S. Allard, U. Scherf, G. Cerullo, S. Schumacher, J. Feldmann, Journal of the American
Chemical Society (2013) 4282–4290.
date_created: 2020-02-10T12:01:26Z
date_updated: 2025-12-05T14:53:44Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '27'
doi: 10.1021/ja309252a
language:
- iso: eng
page: 4282-4290
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of the American Chemical Society
publication_identifier:
issn:
- 0002-7863
- 1520-5126
publication_status: published
status: public
title: 'Charge Photogeneration in Donor–Acceptor Conjugated Materials: Influence of
Excess Excitation Energy and Chain Length'
type: journal_article
user_id: '16199'
year: '2013'
...
---
_id: '15866'
author:
- first_name: Vincenzo
full_name: Ardizzone, Vincenzo
last_name: Ardizzone
- first_name: Przemyslaw
full_name: Lewandowski, Przemyslaw
last_name: Lewandowski
- first_name: M. H.
full_name: Luk, M. H.
last_name: Luk
- first_name: Y. C.
full_name: Tse, Y. C.
last_name: Tse
- first_name: N. H.
full_name: Kwong, N. H.
last_name: Kwong
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Marco
full_name: Abbarchi, Marco
last_name: Abbarchi
- first_name: Emmanuel
full_name: Baudin, Emmanuel
last_name: Baudin
- first_name: Elisabeth
full_name: Galopin, Elisabeth
last_name: Galopin
- first_name: Jacqueline
full_name: Bloch, Jacqueline
last_name: Bloch
- first_name: Aristide
full_name: Lemaitre, Aristide
last_name: Lemaitre
- first_name: P. T.
full_name: Leung, P. T.
last_name: Leung
- first_name: Philippe
full_name: Roussignol, Philippe
last_name: Roussignol
- first_name: Rolf
full_name: Binder, Rolf
last_name: Binder
- first_name: Jerome
full_name: Tignon, Jerome
last_name: Tignon
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Ardizzone V, Lewandowski P, Luk MH, et al. Formation and control of Turing
patterns in a coherent quantum fluid. Scientific Reports. Published online
2013. doi:10.1038/srep03016
apa: Ardizzone, V., Lewandowski, P., Luk, M. H., Tse, Y. C., Kwong, N. H., Lücke,
A., Abbarchi, M., Baudin, E., Galopin, E., Bloch, J., Lemaitre, A., Leung, P.
T., Roussignol, P., Binder, R., Tignon, J., & Schumacher, S. (2013). Formation
and control of Turing patterns in a coherent quantum fluid. Scientific Reports.
https://doi.org/10.1038/srep03016
bibtex: '@article{Ardizzone_Lewandowski_Luk_Tse_Kwong_Lücke_Abbarchi_Baudin_Galopin_Bloch_et
al._2013, title={Formation and control of Turing patterns in a coherent quantum
fluid}, DOI={10.1038/srep03016},
journal={Scientific Reports}, author={Ardizzone, Vincenzo and Lewandowski, Przemyslaw
and Luk, M. H. and Tse, Y. C. and Kwong, N. H. and Lücke, Andreas and Abbarchi,
Marco and Baudin, Emmanuel and Galopin, Elisabeth and Bloch, Jacqueline and et
al.}, year={2013} }'
chicago: Ardizzone, Vincenzo, Przemyslaw Lewandowski, M. H. Luk, Y. C. Tse, N. H.
Kwong, Andreas Lücke, Marco Abbarchi, et al. “Formation and Control of Turing
Patterns in a Coherent Quantum Fluid.” Scientific Reports, 2013. https://doi.org/10.1038/srep03016.
ieee: 'V. Ardizzone et al., “Formation and control of Turing patterns in
a coherent quantum fluid,” Scientific Reports, 2013, doi: 10.1038/srep03016.'
mla: Ardizzone, Vincenzo, et al. “Formation and Control of Turing Patterns in a
Coherent Quantum Fluid.” Scientific Reports, 2013, doi:10.1038/srep03016.
short: V. Ardizzone, P. Lewandowski, M.H. Luk, Y.C. Tse, N.H. Kwong, A. Lücke, M.
Abbarchi, E. Baudin, E. Galopin, J. Bloch, A. Lemaitre, P.T. Leung, P. Roussignol,
R. Binder, J. Tignon, S. Schumacher, Scientific Reports (2013).
date_created: 2020-02-10T12:00:25Z
date_updated: 2025-12-05T14:53:15Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '27'
doi: 10.1038/srep03016
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
status: public
title: Formation and control of Turing patterns in a coherent quantum fluid
type: journal_article
user_id: '16199'
year: '2013'
...
---
_id: '15868'
author:
- first_name: M. H.
full_name: Luk, M. H.
last_name: Luk
- first_name: Y. C.
full_name: Tse, Y. C.
last_name: Tse
- first_name: N. H.
full_name: Kwong, N. H.
last_name: Kwong
- first_name: P. T.
full_name: Leung, P. T.
last_name: Leung
- first_name: Przemyslaw
full_name: Lewandowski, Przemyslaw
last_name: Lewandowski
- first_name: R.
full_name: Binder, R.
last_name: Binder
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: 'Luk MH, Tse YC, Kwong NH, et al. Transverse optical instability patterns in
semiconductor microcavities: Polariton scattering and low-intensity all-optical
switching. Physical Review B. Published online 2013. doi:10.1103/physrevb.87.205307'
apa: 'Luk, M. H., Tse, Y. C., Kwong, N. H., Leung, P. T., Lewandowski, P., Binder,
R., & Schumacher, S. (2013). Transverse optical instability patterns in semiconductor
microcavities: Polariton scattering and low-intensity all-optical switching. Physical
Review B. https://doi.org/10.1103/physrevb.87.205307'
bibtex: '@article{Luk_Tse_Kwong_Leung_Lewandowski_Binder_Schumacher_2013, title={Transverse
optical instability patterns in semiconductor microcavities: Polariton scattering
and low-intensity all-optical switching}, DOI={10.1103/physrevb.87.205307},
journal={Physical Review B}, author={Luk, M. H. and Tse, Y. C. and Kwong, N. H.
and Leung, P. T. and Lewandowski, Przemyslaw and Binder, R. and Schumacher, Stefan},
year={2013} }'
chicago: 'Luk, M. H., Y. C. Tse, N. H. Kwong, P. T. Leung, Przemyslaw Lewandowski,
R. Binder, and Stefan Schumacher. “Transverse Optical Instability Patterns in
Semiconductor Microcavities: Polariton Scattering and Low-Intensity All-Optical
Switching.” Physical Review B, 2013. https://doi.org/10.1103/physrevb.87.205307.'
ieee: 'M. H. Luk et al., “Transverse optical instability patterns in semiconductor
microcavities: Polariton scattering and low-intensity all-optical switching,”
Physical Review B, 2013, doi: 10.1103/physrevb.87.205307.'
mla: 'Luk, M. H., et al. “Transverse Optical Instability Patterns in Semiconductor
Microcavities: Polariton Scattering and Low-Intensity All-Optical Switching.”
Physical Review B, 2013, doi:10.1103/physrevb.87.205307.'
short: M.H. Luk, Y.C. Tse, N.H. Kwong, P.T. Leung, P. Lewandowski, R. Binder, S.
Schumacher, Physical Review B (2013).
date_created: 2020-02-10T12:02:14Z
date_updated: 2025-12-05T14:54:10Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.87.205307
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: 'Transverse optical instability patterns in semiconductor microcavities: Polariton
scattering and low-intensity all-optical switching'
type: journal_article
user_id: '16199'
year: '2013'
...
---
_id: '15871'
abstract:
- lang: eng
text: We derive a transparent and easy-to-use analytic expression for the selection
rules and the optical dipole matrix elements for carbon nanotubes of arbitrary
chirality in the presence of axial magnetic fields using a single-orbital π-electron
tight-binding model. From this, we calculate the linear absorption spectrum for
arbitrary polarization directions of the incident light, providing insight into
all optically allowed transition. We show that the transverse absorption peaks
can be selectively excited with circularly polarized light and spectrally resolved
in an axial magnetic field.
article_number: '035429'
author:
- first_name: Hong
full_name: Liu, Hong
last_name: Liu
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: Liu H, Schumacher S, Meier T. Selection rules and linear absorption spectra
of carbon nanotubes in axial magnetic fields. Physical Review B. 2013;88(3).
doi:10.1103/physrevb.88.035429
apa: Liu, H., Schumacher, S., & Meier, T. (2013). Selection rules and linear
absorption spectra of carbon nanotubes in axial magnetic fields. Physical Review
B, 88(3), Article 035429. https://doi.org/10.1103/physrevb.88.035429
bibtex: '@article{Liu_Schumacher_Meier_2013, title={Selection rules and linear absorption
spectra of carbon nanotubes in axial magnetic fields}, volume={88}, DOI={10.1103/physrevb.88.035429},
number={3035429}, journal={Physical Review B}, author={Liu, Hong and Schumacher,
Stefan and Meier, Torsten}, year={2013} }'
chicago: Liu, Hong, Stefan Schumacher, and Torsten Meier. “Selection Rules and Linear
Absorption Spectra of Carbon Nanotubes in Axial Magnetic Fields.” Physical
Review B 88, no. 3 (2013). https://doi.org/10.1103/physrevb.88.035429.
ieee: 'H. Liu, S. Schumacher, and T. Meier, “Selection rules and linear absorption
spectra of carbon nanotubes in axial magnetic fields,” Physical Review B,
vol. 88, no. 3, Art. no. 035429, 2013, doi: 10.1103/physrevb.88.035429.'
mla: Liu, Hong, et al. “Selection Rules and Linear Absorption Spectra of Carbon
Nanotubes in Axial Magnetic Fields.” Physical Review B, vol. 88, no. 3,
035429, 2013, doi:10.1103/physrevb.88.035429.
short: H. Liu, S. Schumacher, T. Meier, Physical Review B 88 (2013).
date_created: 2020-02-10T12:04:34Z
date_updated: 2025-12-05T14:55:03Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '297'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevb.88.035429
intvolume: ' 88'
issue: '3'
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'
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: Selection rules and linear absorption spectra of carbon nanotubes in axial
magnetic fields
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '15870'
author:
- first_name: Sanliang
full_name: Ling, Sanliang
last_name: Ling
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: Ian
full_name: Galbraith, Ian
last_name: Galbraith
- first_name: Martin J.
full_name: Paterson, Martin J.
last_name: Paterson
citation:
ama: 'Ling S, Schumacher S, Galbraith I, Paterson MJ. Excited-State Absorption of
Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of
Oligofluorenes. The Journal of Physical Chemistry C. Published online 2013:6889-6895.
doi:10.1021/jp401359a'
apa: 'Ling, S., Schumacher, S., Galbraith, I., & Paterson, M. J. (2013). Excited-State
Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational
Study of Oligofluorenes. The Journal of Physical Chemistry C, 6889–6895.
https://doi.org/10.1021/jp401359a'
bibtex: '@article{Ling_Schumacher_Galbraith_Paterson_2013, title={Excited-State
Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational
Study of Oligofluorenes}, DOI={10.1021/jp401359a},
journal={The Journal of Physical Chemistry C}, author={Ling, Sanliang and Schumacher,
Stefan and Galbraith, Ian and Paterson, Martin J.}, year={2013}, pages={6889–6895}
}'
chicago: 'Ling, Sanliang, Stefan Schumacher, Ian Galbraith, and Martin J. Paterson.
“Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible:
A Computational Study of Oligofluorenes.” The Journal of Physical Chemistry
C, 2013, 6889–95. https://doi.org/10.1021/jp401359a.'
ieee: 'S. Ling, S. Schumacher, I. Galbraith, and M. J. Paterson, “Excited-State
Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational
Study of Oligofluorenes,” The Journal of Physical Chemistry C, pp. 6889–6895,
2013, doi: 10.1021/jp401359a.'
mla: 'Ling, Sanliang, et al. “Excited-State Absorption of Conjugated Polymers in
the Near-Infrared and Visible: A Computational Study of Oligofluorenes.” The
Journal of Physical Chemistry C, 2013, pp. 6889–95, doi:10.1021/jp401359a.'
short: S. Ling, S. Schumacher, I. Galbraith, M.J. Paterson, The Journal of Physical
Chemistry C (2013) 6889–6895.
date_created: 2020-02-10T12:03:41Z
date_updated: 2025-12-05T14:54:35Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jp401359a
language:
- iso: eng
page: 6889-6895
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: 'Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible:
A Computational Study of Oligofluorenes'
type: journal_article
user_id: '16199'
year: '2013'
...
---
_id: '13819'
author:
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
Response fromFirst-PrinciplesCalculations. Ferroelectrics. 2013;447:78-85.
doi:10.1080/00150193.2013.821904
apa: Riefer, A., Sanna, S., & Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
Structure and Optical Response fromFirst-PrinciplesCalculations. Ferroelectrics,
447, 78–85. https://doi.org/10.1080/00150193.2013.821904
bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={10.1080/00150193.2013.821904},
journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
year={2013}, pages={78–85} }'
chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
and Optical Response FromFirst-PrinciplesCalculations.” Ferroelectrics
447 (2013): 78–85. https://doi.org/10.1080/00150193.2013.821904.'
ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
and Optical Response fromFirst-PrinciplesCalculations,” Ferroelectrics,
vol. 447, pp. 78–85, 2013, doi: 10.1080/00150193.2013.821904.'
mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
Ferroelectrics, vol. 447, 2013, pp. 78–85, doi:10.1080/00150193.2013.821904.
short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-10-15T06:45:01Z
date_updated: 2025-12-16T07:52:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
funded_apc: '1'
intvolume: ' 447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
issn:
- 0015-0193
- 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
year: '2013'
...
---
_id: '18475'
abstract:
- lang: eng
text: The frequency-dependent dielectric function and the second-order polarizability
tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
are based on the electronic structure obtained from density-functional theory.
The subsequent application of the GW approximation to account for quasiparticle
effects and the solution of the Bethe–Salpeter equation yield a dielectric function
for the stoichiometric material that slightly overestimates the absorption onset
and the oscillator strength in comparison with experimental measurements. Calculations
at the level of the independent-particle approximation indicate that these deficiencies
are at least partially related to the neglect of intrinsic defects typical for
the congruent material. The second-order polarizability calculated within the
independent-particle approximation predicts strong nonlinear coefficients for
photon energies above 1.5 eV. The comparison with measured data suggests that
self-energy effects improve the agreement between experiment and theory. The intrinsic
defects of congruent samples reduce the optical nonlinearities, in particular
for the 21 and 31 tensor components, further improving the agreement with measured
data.
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Martin
full_name: Rohrmüller, Martin
last_name: Rohrmüller
- first_name: Marc
full_name: Landmann, Marc
last_name: Landmann
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Nora Jenny
full_name: Vollmers, Nora Jenny
last_name: Vollmers
- first_name: Rebecca
full_name: Hölscher, Rebecca
last_name: Hölscher
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Yanlu
full_name: Li, Yanlu
last_name: Li
- 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, Rohrmüller M, Landmann M, et al. Lithium niobate dielectric function
and second-order polarizability tensor from massively parallel ab initio calculations.
In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science
and Engineering ‘13. Transactions of the High Performance Computing Center,
Stuttgart. Springer; 2013:93-104. doi:10.1007/978-3-319-02165-2_8'
apa: Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N.
J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., & Schmidt,
W. G. (2013). Lithium niobate dielectric function and second-order polarizability
tensor from massively parallel ab initio calculations. In W. E. Nagel, D. H. Kröner,
& M. M. Resch (Eds.), High Performance Computing in Science and Engineering
‘13 (pp. 93–104). Springer. https://doi.org/10.1007/978-3-319-02165-2_8
bibtex: '@inbook{Riefer_Rohrmüller_Landmann_Sanna_Rauls_Vollmers_Hölscher_Witte_Li_Gerstmann_et
al._2013, place={Cham}, series={Transactions of the High Performance Computing
Center, Stuttgart}, title={Lithium niobate dielectric function and second-order
polarizability tensor from massively parallel ab initio calculations}, DOI={10.1007/978-3-319-02165-2_8},
booktitle={High Performance Computing in Science and Engineering ‘13}, publisher={Springer},
author={Riefer, Arthur and Rohrmüller, Martin and Landmann, Marc and Sanna, Simone
and Rauls, Eva and Vollmers, Nora Jenny and Hölscher, Rebecca and Witte, Matthias
and Li, Yanlu and Gerstmann, Uwe and et al.}, editor={Nagel, Wolfgang E. and Kröner,
Dietmar H. and Resch, Michael M.}, year={2013}, pages={93–104}, collection={Transactions
of the High Performance Computing Center, Stuttgart} }'
chicago: 'Riefer, Arthur, Martin Rohrmüller, Marc Landmann, Simone Sanna, Eva Rauls,
Nora Jenny Vollmers, Rebecca Hölscher, et al. “Lithium Niobate Dielectric Function
and Second-Order Polarizability Tensor from Massively Parallel Ab Initio Calculations.”
In High Performance Computing in Science and Engineering ‘13, edited by
Wolfgang E. Nagel, Dietmar H. Kröner, and Michael M. Resch, 93–104. Transactions
of the High Performance Computing Center, Stuttgart. Cham: Springer, 2013. https://doi.org/10.1007/978-3-319-02165-2_8.'
ieee: 'A. Riefer et al., “Lithium niobate dielectric function and second-order
polarizability tensor from massively parallel ab initio calculations,” in High
Performance Computing in Science and Engineering ‘13, W. E. Nagel, D. H. Kröner,
and M. M. Resch, Eds. Cham: Springer, 2013, pp. 93–104.'
mla: Riefer, Arthur, et al. “Lithium Niobate Dielectric Function and Second-Order
Polarizability Tensor from Massively Parallel Ab Initio Calculations.” High
Performance Computing in Science and Engineering ‘13, edited by Wolfgang E.
Nagel et al., Springer, 2013, pp. 93–104, doi:10.1007/978-3-319-02165-2_8.
short: 'A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, N.J. Vollmers,
R. Hölscher, M. Witte, Y. Li, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, in:
W.E. Nagel, D.H. Kröner, M.M. Resch (Eds.), High Performance Computing in Science
and Engineering ‘13, Springer, Cham, 2013, pp. 93–104.'
date_created: 2020-08-27T21:48:43Z
date_updated: 2025-12-16T08:07:02Z
ddc:
- '530'
department:
- _id: '296'
- _id: '295'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1007/978-3-319-02165-2_8
editor:
- first_name: Wolfgang E.
full_name: Nagel, Wolfgang E.
last_name: Nagel
- first_name: Dietmar H.
full_name: Kröner, Dietmar H.
last_name: Kröner
- first_name: Michael M.
full_name: Resch, Michael M.
last_name: Resch
external_id:
isi:
- '000360004100009'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:34:44Z
date_updated: 2020-08-30T14:57:36Z
description: © 2013 Springer International Publishing, Switzerland
file_id: '18586'
file_name: Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf
file_size: 517819
relation: main_file
title: Lithium niobate dielectric function and second-order polarizability tensor
from massively parallel ab initio calculations
file_date_updated: 2020-08-30T14:57:36Z
has_accepted_license: '1'
isi: '1'
language:
- iso: eng
page: 93-104
place: Cham
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: High Performance Computing in Science and Engineering ‘13
publication_identifier:
eisbn:
- 978-3-319-02165-2
isbn:
- 978-3-319-02164-5
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: Transactions of the High Performance Computing Center, Stuttgart
status: public
title: Lithium niobate dielectric function and second-order polarizability tensor
from massively parallel ab initio calculations
type: book_chapter
user_id: '16199'
year: '2013'
...
---
_id: '15985'
author:
- first_name: Corin
full_name: Reuter, Corin
last_name: Reuter
- first_name: Meike
full_name: Frantz, Meike
last_name: Frantz
- first_name: Christian
full_name: Lauter, Christian
last_name: Lauter
- first_name: Holger
full_name: Block, Holger
last_name: Block
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
citation:
ama: 'Reuter C, Frantz M, Lauter C, Block H, Tröster T. Simulation and testing of
hybrid structures consisting of press-hardened steel and CFRP. In: ; 2012.'
apa: Reuter, C., Frantz, M., Lauter, C., Block, H., & Tröster, T. (2012). Simulation
and testing of hybrid structures consisting of press-hardened steel and CFRP.
Presented at the 1st International Conference on Mechanics of Nano, Micro and
Macro Composite Structures (ICNMMCS), Turin, Italy.
bibtex: '@inproceedings{Reuter_Frantz_Lauter_Block_Tröster_2012, title={Simulation
and testing of hybrid structures consisting of press-hardened steel and CFRP},
author={Reuter, Corin and Frantz, Meike and Lauter, Christian and Block, Holger
and Tröster, Thomas}, year={2012} }'
chicago: Reuter, Corin, Meike Frantz, Christian Lauter, Holger Block, and Thomas
Tröster. “Simulation and Testing of Hybrid Structures Consisting of Press-Hardened
Steel and CFRP,” 2012.
ieee: C. Reuter, M. Frantz, C. Lauter, H. Block, and T. Tröster, “Simulation and
testing of hybrid structures consisting of press-hardened steel and CFRP,” presented
at the 1st International Conference on Mechanics of Nano, Micro and Macro Composite
Structures (ICNMMCS), Turin, Italy, 2012.
mla: Reuter, Corin, et al. Simulation and Testing of Hybrid Structures Consisting
of Press-Hardened Steel and CFRP. 2012.
short: 'C. Reuter, M. Frantz, C. Lauter, H. Block, T. Tröster, in: 2012.'
conference:
end_date: 2012-06-20
location: Turin, Italy
name: 1st International Conference on Mechanics of Nano, Micro and Macro Composite
Structures (ICNMMCS)
start_date: 2012-06-18
date_created: 2020-02-24T08:48:14Z
date_updated: 2022-01-06T06:52:41Z
department:
- _id: '9'
- _id: '321'
- _id: '149'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
title: Simulation and testing of hybrid structures consisting of press-hardened steel
and CFRP
type: conference
user_id: '72008'
year: '2012'
...
---
_id: '15987'
author:
- first_name: Christian
full_name: Lauter, Christian
last_name: Lauter
- first_name: Meike
full_name: Frantz, Meike
last_name: Frantz
- first_name: J. P.
full_name: Kohler, J. P.
last_name: Kohler
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
citation:
ama: 'Lauter C, Frantz M, Kohler JP, Tröster T. Crash tests of hybrid structures
consisting of sheet metal and local CFRP reinforcements. In: ; 2012.'
apa: Lauter, C., Frantz, M., Kohler, J. P., & Tröster, T. (2012). Crash tests
of hybrid structures consisting of sheet metal and local CFRP reinforcements.
Presented at the 15th European Conference on Composite Materials (ECCM15), Venice,
Italy.
bibtex: '@inproceedings{Lauter_Frantz_Kohler_Tröster_2012, title={Crash tests of
hybrid structures consisting of sheet metal and local CFRP reinforcements}, author={Lauter,
Christian and Frantz, Meike and Kohler, J. P. and Tröster, Thomas}, year={2012}
}'
chicago: Lauter, Christian, Meike Frantz, J. P. Kohler, and Thomas Tröster. “Crash
Tests of Hybrid Structures Consisting of Sheet Metal and Local CFRP Reinforcements,”
2012.
ieee: C. Lauter, M. Frantz, J. P. Kohler, and T. Tröster, “Crash tests of hybrid
structures consisting of sheet metal and local CFRP reinforcements,” presented
at the 15th European Conference on Composite Materials (ECCM15), Venice, Italy,
2012.
mla: Lauter, Christian, et al. Crash Tests of Hybrid Structures Consisting of
Sheet Metal and Local CFRP Reinforcements. 2012.
short: 'C. Lauter, M. Frantz, J.P. Kohler, T. Tröster, in: 2012.'
conference:
end_date: 2012-06-28
location: Venice, Italy
name: 15th European Conference on Composite Materials (ECCM15)
start_date: 2012-06-24
date_created: 2020-02-24T08:58:53Z
date_updated: 2022-01-06T06:52:41Z
department:
- _id: '9'
- _id: '321'
- _id: '149'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
title: Crash tests of hybrid structures consisting of sheet metal and local CFRP reinforcements
type: conference
user_id: '72008'
year: '2012'
...
---
_id: '22953'
abstract:
- lang: eng
text: The generation of specific high harmonics for an optical two-level system
is elucidated. The desired emitted radiation can be induced by a carefully designed
excitation pulse, which is found by a multiparameter optimization procedure. The
presented mechanism can also be applied to semiconductor structures for which
the calculations result in much higher emission frequencies. The optimization
procedure is either performed using a genetic algorithm or a rigorous mathematical
optimization technique.
article_number: A36
author:
- first_name: Matthias
full_name: Reichelt, Matthias
id: '138'
last_name: Reichelt
- first_name: Andrea
full_name: Walther, Andrea
last_name: Walther
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
citation:
ama: Reichelt M, Walther A, Meier T. Tailoring the high-harmonic emission in two-level
systems and semiconductors by pulse shaping. Journal of the Optical Society
of America B. 2012;29(2). doi:10.1364/josab.29.000a36
apa: Reichelt, M., Walther, A., & Meier, T. (2012). Tailoring the high-harmonic
emission in two-level systems and semiconductors by pulse shaping. Journal
of the Optical Society of America B, 29(2), Article A36. https://doi.org/10.1364/josab.29.000a36
bibtex: '@article{Reichelt_Walther_Meier_2012, title={Tailoring the high-harmonic
emission in two-level systems and semiconductors by pulse shaping}, volume={29},
DOI={10.1364/josab.29.000a36},
number={2A36}, journal={Journal of the Optical Society of America B}, author={Reichelt,
Matthias and Walther, Andrea and Meier, Torsten}, year={2012} }'
chicago: Reichelt, Matthias, Andrea Walther, and Torsten Meier. “Tailoring the High-Harmonic
Emission in Two-Level Systems and Semiconductors by Pulse Shaping.” Journal
of the Optical Society of America B 29, no. 2 (2012). https://doi.org/10.1364/josab.29.000a36.
ieee: 'M. Reichelt, A. Walther, and T. Meier, “Tailoring the high-harmonic emission
in two-level systems and semiconductors by pulse shaping,” Journal of the Optical
Society of America B, vol. 29, no. 2, Art. no. A36, 2012, doi: 10.1364/josab.29.000a36.'
mla: Reichelt, Matthias, et al. “Tailoring the High-Harmonic Emission in Two-Level
Systems and Semiconductors by Pulse Shaping.” Journal of the Optical Society
of America B, vol. 29, no. 2, A36, 2012, doi:10.1364/josab.29.000a36.
short: M. Reichelt, A. Walther, T. Meier, Journal of the Optical Society of America
B 29 (2012).
date_created: 2021-08-06T09:00:31Z
date_updated: 2023-04-16T22:31:17Z
department:
- _id: '15'
- _id: '170'
- _id: '293'
- _id: '230'
doi: 10.1364/josab.29.000a36
intvolume: ' 29'
issue: '2'
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'
publication: Journal of the Optical Society of America B
publication_identifier:
issn:
- 0740-3224
- 1520-8540
publication_status: published
status: public
title: Tailoring the high-harmonic emission in two-level systems and semiconductors
by pulse shaping
type: journal_article
user_id: '49063'
volume: 29
year: '2012'
...
---
_id: '15986'
author:
- first_name: B.
full_name: Gorny, B.
last_name: Gorny
- first_name: Frederik
full_name: Hankeln, Frederik
id: '6695'
last_name: Hankeln
- first_name: Christian
full_name: Lauter, Christian
last_name: Lauter
- first_name: H. C.
full_name: Schmidt, H. C.
last_name: Schmidt
- first_name: U.
full_name: Damerow, U.
last_name: Damerow
- first_name: Rolf
full_name: Mahnken, Rolf
id: '335'
last_name: Mahnken
- first_name: H. J.
full_name: Maier, H. J.
last_name: Maier
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
- first_name: Werner
full_name: Homberg, Werner
id: '233'
last_name: Homberg
citation:
ama: 'Gorny B, Hankeln F, Lauter C, et al. Simulation and manufacturing of deep
drawn parts reinforced by carbon fibre prepregs. In: ; 2012.'
apa: Gorny, B., Hankeln, F., Lauter, C., Schmidt, H. C., Damerow, U., Mahnken, R.,
Maier, H. J., Tröster, T., & Homberg, W. (2012). Simulation and manufacturing
of deep drawn parts reinforced by carbon fibre prepregs. 1st International
Conference on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS),
Turin, Italy.
bibtex: '@inproceedings{Gorny_Hankeln_Lauter_Schmidt_Damerow_Mahnken_Maier_Tröster_Homberg_2012,
title={Simulation and manufacturing of deep drawn parts reinforced by carbon fibre
prepregs}, author={Gorny, B. and Hankeln, Frederik and Lauter, Christian and Schmidt,
H. C. and Damerow, U. and Mahnken, Rolf and Maier, H. J. and Tröster, Thomas and
Homberg, Werner}, year={2012} }'
chicago: Gorny, B., Frederik Hankeln, Christian Lauter, H. C. Schmidt, U. Damerow,
Rolf Mahnken, H. J. Maier, Thomas Tröster, and Werner Homberg. “Simulation and
Manufacturing of Deep Drawn Parts Reinforced by Carbon Fibre Prepregs,” 2012.
ieee: B. Gorny et al., “Simulation and manufacturing of deep drawn parts
reinforced by carbon fibre prepregs,” presented at the 1st International Conference
on Mechanics of Nano, Micro and Macro Composite Structures (ICNMMCS), Turin, Italy,
2012.
mla: Gorny, B., et al. Simulation and Manufacturing of Deep Drawn Parts Reinforced
by Carbon Fibre Prepregs. 2012.
short: 'B. Gorny, F. Hankeln, C. Lauter, H.C. Schmidt, U. Damerow, R. Mahnken, H.J.
Maier, T. Tröster, W. Homberg, in: 2012.'
conference:
end_date: 2012-06-20
location: Turin, Italy
name: 1st International Conference on Mechanics of Nano, Micro and Macro Composite
Structures (ICNMMCS)
start_date: 2012-06-18
date_created: 2020-02-24T08:55:25Z
date_updated: 2023-05-24T08:14:45Z
department:
- _id: '9'
- _id: '321'
- _id: '149'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
title: Simulation and manufacturing of deep drawn parts reinforced by carbon fibre
prepregs
type: conference
user_id: '72008'
year: '2012'
...
---
_id: '13546'
author:
- first_name: A.
full_name: Riefer, A.
last_name: Riefer
- 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: J.
full_name: Eberhard, J.
last_name: Eberhard
- first_name: I.
full_name: Stoll, I.
last_name: Stoll
- first_name: J.
full_name: Mattay, J.
last_name: Mattay
citation:
ama: 'Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I)
based organic semiconductors: Electronic structure and optical response. Physical
Review B. 2012;85(16). doi:10.1103/physrevb.85.165202'
apa: 'Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., & Mattay,
J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic
structure and optical response. Physical Review B, 85(16). https://doi.org/10.1103/physrevb.85.165202'
bibtex: '@article{Riefer_Rauls_Schmidt_Eberhard_Stoll_Mattay_2012, title={2-Aminopyrimidine-silver(I)
based organic semiconductors: Electronic structure and optical response}, volume={85},
DOI={10.1103/physrevb.85.165202},
number={16}, journal={Physical Review B}, author={Riefer, A. and Rauls, E. and
Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}, year={2012}
}'
chicago: 'Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J.
Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic
Structure and Optical Response.” Physical Review B 85, no. 16 (2012). https://doi.org/10.1103/physrevb.85.165202.'
ieee: 'A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay,
“2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure
and optical response,” Physical Review B, vol. 85, no. 16, 2012, doi: 10.1103/physrevb.85.165202.'
mla: 'Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors:
Electronic Structure and Optical Response.” Physical Review B, vol. 85,
no. 16, 2012, doi:10.1103/physrevb.85.165202.'
short: A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical
Review B 85 (2012).
date_created: 2019-09-30T14:53:08Z
date_updated: 2025-12-05T10:45:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.85.165202
intvolume: ' 85'
issue: '16'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: '2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure
and optical response'
type: journal_article
user_id: '16199'
volume: 85
year: '2012'
...