---
_id: '13803'
article_number: '465901'
author:
- first_name: P
full_name: Giannozzi, P
last_name: Giannozzi
- first_name: O
full_name: Andreussi, O
last_name: Andreussi
- first_name: T
full_name: Brumme, T
last_name: Brumme
- first_name: O
full_name: Bunau, O
last_name: Bunau
- first_name: M
full_name: Buongiorno Nardelli, M
last_name: Buongiorno Nardelli
- first_name: M
full_name: Calandra, M
last_name: Calandra
- first_name: R
full_name: Car, R
last_name: Car
- first_name: C
full_name: Cavazzoni, C
last_name: Cavazzoni
- first_name: D
full_name: Ceresoli, D
last_name: Ceresoli
- first_name: M
full_name: Cococcioni, M
last_name: Cococcioni
- first_name: N
full_name: Colonna, N
last_name: Colonna
- first_name: I
full_name: Carnimeo, I
last_name: Carnimeo
- first_name: A
full_name: Dal Corso, A
last_name: Dal Corso
- first_name: S
full_name: de Gironcoli, S
last_name: de Gironcoli
- first_name: P
full_name: Delugas, P
last_name: Delugas
- first_name: R A
full_name: DiStasio, R A
last_name: DiStasio
- first_name: A
full_name: Ferretti, A
last_name: Ferretti
- first_name: A
full_name: Floris, A
last_name: Floris
- first_name: G
full_name: Fratesi, G
last_name: Fratesi
- first_name: G
full_name: Fugallo, G
last_name: Fugallo
- first_name: R
full_name: Gebauer, R
last_name: Gebauer
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: F
full_name: Giustino, F
last_name: Giustino
- first_name: T
full_name: Gorni, T
last_name: Gorni
- first_name: J
full_name: Jia, J
last_name: Jia
- first_name: M
full_name: Kawamura, M
last_name: Kawamura
- first_name: H-Y
full_name: Ko, H-Y
last_name: Ko
- first_name: A
full_name: Kokalj, A
last_name: Kokalj
- first_name: E
full_name: Küçükbenli, E
last_name: Küçükbenli
- first_name: M
full_name: Lazzeri, M
last_name: Lazzeri
- first_name: M
full_name: Marsili, M
last_name: Marsili
- first_name: N
full_name: Marzari, N
last_name: Marzari
- first_name: F
full_name: Mauri, F
last_name: Mauri
- first_name: N L
full_name: Nguyen, N L
last_name: Nguyen
- first_name: H-V
full_name: Nguyen, H-V
last_name: Nguyen
- first_name: A
full_name: Otero-de-la-Roza, A
last_name: Otero-de-la-Roza
- first_name: L
full_name: Paulatto, L
last_name: Paulatto
- first_name: S
full_name: Poncé, S
last_name: Poncé
- first_name: D
full_name: Rocca, D
last_name: Rocca
- first_name: R
full_name: Sabatini, R
last_name: Sabatini
- first_name: B
full_name: Santra, B
last_name: Santra
- first_name: M
full_name: Schlipf, M
last_name: Schlipf
- first_name: A P
full_name: Seitsonen, A P
last_name: Seitsonen
- first_name: A
full_name: Smogunov, A
last_name: Smogunov
- first_name: I
full_name: Timrov, I
last_name: Timrov
- first_name: T
full_name: Thonhauser, T
last_name: Thonhauser
- first_name: P
full_name: Umari, P
last_name: Umari
- first_name: N
full_name: Vast, N
last_name: Vast
- first_name: X
full_name: Wu, X
last_name: Wu
- first_name: S
full_name: Baroni, S
last_name: Baroni
citation:
ama: 'Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials
modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter.
2017;29(46). doi:10.1088/1361-648x/aa8f79'
apa: 'Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli,
M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna,
N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R. A.,
Ferretti, A., Floris, A., Fratesi, G., … Baroni, S. (2017). Advanced capabilities
for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed
Matter, 29(46), Article 465901. https://doi.org/10.1088/1361-648x/aa8f79'
bibtex: '@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et
al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO},
volume={29}, DOI={10.1088/1361-648x/aa8f79},
number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi,
P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra,
M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017}
}'
chicago: 'Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M
Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum
ESPRESSO.” Journal of Physics: Condensed Matter 29, no. 46 (2017). https://doi.org/10.1088/1361-648x/aa8f79.'
ieee: 'P. Giannozzi et al., “Advanced capabilities for materials modelling
with Quantum ESPRESSO,” Journal of Physics: Condensed Matter, vol. 29,
no. 46, Art. no. 465901, 2017, doi: 10.1088/1361-648x/aa8f79.'
mla: 'Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with
Quantum ESPRESSO.” Journal of Physics: Condensed Matter, vol. 29, no. 46,
465901, 2017, doi:10.1088/1361-648x/aa8f79.'
short: 'P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli,
M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I.
Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio, A. Ferretti,
A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni,
J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili,
N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto,
S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov,
I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni, Journal of Physics:
Condensed Matter 29 (2017).'
date_created: 2019-10-11T10:45:17Z
date_updated: 2025-12-16T07:55:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/1361-648x/aa8f79
funded_apc: '1'
intvolume: ' 29'
issue: '46'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
issn:
- 0953-8984
- 1361-648X
publication_status: published
status: public
title: Advanced capabilities for materials modelling with Quantum ESPRESSO
type: journal_article
user_id: '16199'
volume: 29
year: '2017'
...
---
_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: '13476'
author:
- first_name: Nora Jenny
full_name: Vollmers, Nora Jenny
last_name: Vollmers
- first_name: Patrick
full_name: Müller, Patrick
last_name: Müller
- first_name: Alexander
full_name: Hoffmann, Alexander
last_name: Hoffmann
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
- 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: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Matthias
full_name: Bauer, Matthias
id: '47241'
last_name: Bauer
orcid: 0000-0002-9294-6076
citation:
ama: 'Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution
X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic
State. Inorganic Chemistry. 2016;55:11694-11706. doi:10.1021/acs.inorgchem.6b01704'
apa: 'Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller,
M., Schmidt, W. G., Gerstmann, U., & Bauer, M. (2016). Experimental and Theoretical
High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation
of the Entatic State. Inorganic Chemistry, 55, 11694–11706. https://doi.org/10.1021/acs.inorgchem.6b01704'
bibtex: '@article{Vollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016,
title={Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy:
Implications for the Investigation of the Entatic State}, volume={55}, DOI={10.1021/acs.inorgchem.6b01704},
journal={Inorganic Chemistry}, author={Vollmers, Nora Jenny and Müller, Patrick
and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt,
Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}, year={2016}, pages={11694–11706}
}'
chicago: 'Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis,
Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental
and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications
for the Investigation of the Entatic State.” Inorganic Chemistry 55 (2016):
11694–706. https://doi.org/10.1021/acs.inorgchem.6b01704.'
ieee: 'N. J. Vollmers et al., “Experimental and Theoretical High-Energy-Resolution
X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic
State,” Inorganic Chemistry, vol. 55, pp. 11694–11706, 2016, doi: 10.1021/acs.inorgchem.6b01704.'
mla: 'Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution
X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic
State.” Inorganic Chemistry, vol. 55, 2016, pp. 11694–706, doi:10.1021/acs.inorgchem.6b01704.'
short: N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G.
Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.
date_created: 2019-09-30T11:31:03Z
date_updated: 2025-12-05T10:26:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '306'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.inorgchem.6b01704
intvolume: ' 55'
language:
- iso: eng
page: 11694-11706
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Inorganic Chemistry
publication_identifier:
issn:
- 0020-1669
- 1520-510X
publication_status: published
status: public
title: 'Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy:
Implications for the Investigation of the Entatic State'
type: journal_article
user_id: '16199'
volume: 55
year: '2016'
...
---
_id: '13477'
author:
- first_name: Matthias
full_name: Witte, Matthias
last_name: Witte
- first_name: Benjamin
full_name: Grimm-Lebsanft, Benjamin
last_name: Grimm-Lebsanft
- first_name: Arne
full_name: Goos, Arne
last_name: Goos
- first_name: Stephan
full_name: Binder, Stephan
last_name: Binder
- first_name: Michael
full_name: Rübhausen, Michael
last_name: Rübhausen
- first_name: Martin
full_name: Bernard, Martin
last_name: Bernard
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: Serge
full_name: Gorelsky, Serge
last_name: Gorelsky
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Sonja
full_name: Herres-Pawlis, Sonja
last_name: Herres-Pawlis
citation:
ama: Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond
core in Cu2II(NGuaS)2Cl2. Journal of Computational Chemistry. 2016;37(23-24):2181-2192.
doi:10.1002/jcc.24439
apa: Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard,
M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &
Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 37(23–24), 2181–2192. https://doi.org/10.1002/jcc.24439
bibtex: '@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et
al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2},
volume={37}, DOI={10.1002/jcc.24439},
number={23–24}, journal={Journal of Computational Chemistry}, author={Witte, Matthias
and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen,
Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann,
Uwe and Henkel, Gerald and et al.}, year={2016}, pages={2181–2192} }'
chicago: 'Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael
Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond
Core in Cu2II(NGuaS)2Cl2.” Journal of Computational Chemistry 37, no. 23–24
(2016): 2181–92. https://doi.org/10.1002/jcc.24439.'
ieee: 'M. Witte et al., “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,”
Journal of Computational Chemistry, vol. 37, no. 23–24, pp. 2181–2192,
2016, doi: 10.1002/jcc.24439.'
mla: Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.”
Journal of Computational Chemistry, vol. 37, no. 23–24, 2016, pp. 2181–92,
doi:10.1002/jcc.24439.
short: M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard,
A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis,
Journal of Computational Chemistry 37 (2016) 2181–2192.
date_created: 2019-09-30T11:34:50Z
date_updated: 2025-12-05T10:25:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '305'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.24439
intvolume: ' 37'
issue: 23-24
language:
- iso: eng
page: 2181-2192
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: Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2
type: journal_article
user_id: '16199'
volume: 37
year: '2016'
...
---
_id: '13479'
author:
- first_name: Andreas
full_name: Lücke, Andreas
last_name: Lücke
- first_name: Frank
full_name: Ortmann, Frank
last_name: Ortmann
- first_name: Michel
full_name: Panhans, Michel
last_name: Panhans
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and
Its Limit in Crystal-Phase P3HT Calculated from First Principles. The Journal
of Physical Chemistry B. 2016;120:5572-5580. doi:10.1021/acs.jpcb.6b03598
apa: Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &
Schmidt, W. G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase
P3HT Calculated from First Principles. The Journal of Physical Chemistry B,
120, 5572–5580. https://doi.org/10.1021/acs.jpcb.6b03598
bibtex: '@article{Lücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title={Temperature-Dependent
Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles},
volume={120}, DOI={10.1021/acs.jpcb.6b03598},
journal={The Journal of Physical Chemistry B}, author={Lücke, Andreas and Ortmann,
Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe
and Schmidt, Wolf Gero}, year={2016}, pages={5572–5580} }'
chicago: 'Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls,
Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and
Its Limit in Crystal-Phase P3HT Calculated from First Principles.” The Journal
of Physical Chemistry B 120 (2016): 5572–80. https://doi.org/10.1021/acs.jpcb.6b03598.'
ieee: 'A. Lücke et al., “Temperature-Dependent Hole Mobility and Its Limit
in Crystal-Phase P3HT Calculated from First Principles,” The Journal of Physical
Chemistry B, vol. 120, pp. 5572–5580, 2016, doi: 10.1021/acs.jpcb.6b03598.'
mla: Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in
Crystal-Phase P3HT Calculated from First Principles.” The Journal of Physical
Chemistry B, vol. 120, 2016, pp. 5572–80, doi:10.1021/acs.jpcb.6b03598.
short: A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G.
Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
date_created: 2019-09-30T11:42:37Z
date_updated: 2025-12-05T10:24:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '790'
- _id: '27'
doi: 10.1021/acs.jpcb.6b03598
intvolume: ' 120'
language:
- iso: eng
page: 5572-5580
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
status: public
title: Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated
from First Principles
type: journal_article
user_id: '16199'
volume: 120
year: '2016'
...
---
_id: '13487'
author:
- first_name: M.
full_name: Witte, M.
last_name: Witte
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Adam
full_name: Neuba, Adam
last_name: Neuba
- first_name: G.
full_name: Henkel, G.
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. Density functional theory
of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. Journal of Computational
Chemistry. 2016;37:1005-1018. doi:10.1002/jcc.24289
apa: Witte, M., Gerstmann, U., Neuba, A., Henkel, G., & Schmidt, W. G. (2016).
Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2.
Journal of Computational Chemistry, 37, 1005–1018. https://doi.org/10.1002/jcc.24289
bibtex: '@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional
theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37},
DOI={10.1002/jcc.24289}, journal={Journal
of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam
and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }'
chicago: 'Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt.
“Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.”
Journal of Computational Chemistry 37 (2016): 1005–18. https://doi.org/10.1002/jcc.24289.'
ieee: 'M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density
functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” Journal
of Computational Chemistry, vol. 37, pp. 1005–1018, 2016, doi: 10.1002/jcc.24289.'
mla: Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond
Core in Cu 2II(NGuaS)2Cl2.” Journal of Computational Chemistry, vol. 37,
2016, pp. 1005–18, doi:10.1002/jcc.24289.
short: M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational
Chemistry 37 (2016) 1005–1018.
date_created: 2019-09-30T12:17:57Z
date_updated: 2025-12-05T10:22:42Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '2'
- _id: '305'
- _id: '27'
- _id: '230'
doi: 10.1002/jcc.24289
intvolume: ' 37'
language:
- iso: eng
page: 1005-1018
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: Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2
type: journal_article
user_id: '16199'
volume: 37
year: '2016'
...
---
_id: '13493'
author:
- first_name: Stefan
full_name: Müllegger, Stefan
last_name: Müllegger
- first_name: Eva
full_name: Rauls, Eva
last_name: Rauls
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Stefano
full_name: Tebi, Stefano
last_name: Tebi
- first_name: Giulia
full_name: Serrano, Giulia
last_name: Serrano
- first_name: Stefan
full_name: Wiespointner-Baumgarthuber, Stefan
last_name: Wiespointner-Baumgarthuber
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Reinhold
full_name: Koch, Reinhold
last_name: Koch
citation:
ama: Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron
spin excitation by radio frequency current. Physical Review B. 2015;92(22).
doi:10.1103/physrevb.92.220418
apa: Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber,
S., Schmidt, W. G., & Koch, R. (2015). Mechanism for nuclear and electron
spin excitation by radio frequency current. Physical Review B, 92(22).
https://doi.org/10.1103/physrevb.92.220418
bibtex: '@article{Müllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015,
title={Mechanism for nuclear and electron spin excitation by radio frequency current},
volume={92}, DOI={10.1103/physrevb.92.220418},
number={22}, journal={Physical Review B}, author={Müllegger, Stefan and Rauls,
Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber,
Stefan and Schmidt, Wolf Gero and Koch, Reinhold}, year={2015} }'
chicago: Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano,
Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism
for Nuclear and Electron Spin Excitation by Radio Frequency Current.” Physical
Review B 92, no. 22 (2015). https://doi.org/10.1103/physrevb.92.220418.
ieee: 'S. Müllegger et al., “Mechanism for nuclear and electron spin excitation
by radio frequency current,” Physical Review B, vol. 92, no. 22, 2015,
doi: 10.1103/physrevb.92.220418.'
mla: Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation
by Radio Frequency Current.” Physical Review B, vol. 92, no. 22, 2015,
doi:10.1103/physrevb.92.220418.
short: S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber,
W.G. Schmidt, R. Koch, Physical Review B 92 (2015).
date_created: 2019-09-30T12:31:01Z
date_updated: 2025-12-05T10:20:23Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.92.220418
intvolume: ' 92'
issue: '22'
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: Mechanism for nuclear and electron spin excitation by radio frequency current
type: journal_article
user_id: '16199'
volume: 92
year: '2015'
...
---
_id: '13502'
author:
- first_name: C.
full_name: Klein, C.
last_name: Klein
- first_name: N. J.
full_name: Vollmers, N. J.
last_name: Vollmers
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: P.
full_name: Zahl, P.
last_name: Zahl
- first_name: D.
full_name: Lükermann, D.
last_name: Lükermann
- first_name: G.
full_name: Jnawali, G.
last_name: Jnawali
- first_name: H.
full_name: Pfnür, H.
last_name: Pfnür
- first_name: C.
full_name: Tegenkamp, C.
last_name: Tegenkamp
- first_name: P.
full_name: Sutter, P.
last_name: Sutter
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: M.
full_name: Horn-von Hoegen, M.
last_name: Horn-von Hoegen
citation:
ama: Klein C, Vollmers NJ, Gerstmann U, et al. Barrier-free subsurface incorporation
of 3d metal atoms into Bi(111) films. Physical Review B. 2015;91(19). doi:10.1103/physrevb.91.195441
apa: Klein, C., Vollmers, N. J., Gerstmann, U., Zahl, P., Lükermann, D., Jnawali,
G., Pfnür, H., Tegenkamp, C., Sutter, P., Schmidt, W. G., & Horn-von Hoegen,
M. (2015). Barrier-free subsurface incorporation of 3d metal atoms into Bi(111)
films. Physical Review B, 91(19). https://doi.org/10.1103/physrevb.91.195441
bibtex: '@article{Klein_Vollmers_Gerstmann_Zahl_Lükermann_Jnawali_Pfnür_Tegenkamp_Sutter_Schmidt_et
al._2015, title={Barrier-free subsurface incorporation of 3d metal atoms into
Bi(111) films}, volume={91}, DOI={10.1103/physrevb.91.195441},
number={19}, journal={Physical Review B}, author={Klein, C. and Vollmers, N. J.
and Gerstmann, Uwe and Zahl, P. and Lükermann, D. and Jnawali, G. and Pfnür, H.
and Tegenkamp, C. and Sutter, P. and Schmidt, Wolf Gero and et al.}, year={2015}
}'
chicago: Klein, C., N. J. Vollmers, Uwe Gerstmann, P. Zahl, D. Lükermann, G. Jnawali,
H. Pfnür, et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into
Bi(111) Films.” Physical Review B 91, no. 19 (2015). https://doi.org/10.1103/physrevb.91.195441.
ieee: 'C. Klein et al., “Barrier-free subsurface incorporation of 3d metal
atoms into Bi(111) films,” Physical Review B, vol. 91, no. 19, 2015, doi:
10.1103/physrevb.91.195441.'
mla: Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms
into Bi(111) Films.” Physical Review B, vol. 91, no. 19, 2015, doi:10.1103/physrevb.91.195441.
short: C. Klein, N.J. Vollmers, U. Gerstmann, P. Zahl, D. Lükermann, G. Jnawali,
H. Pfnür, C. Tegenkamp, P. Sutter, W.G. Schmidt, M. Horn-von Hoegen, Physical
Review B 91 (2015).
date_created: 2019-09-30T13:01:01Z
date_updated: 2025-12-05T10:38:18Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.91.195441
funded_apc: '1'
intvolume: ' 91'
issue: '19'
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: Barrier-free subsurface incorporation of 3d metal atoms into Bi(111) films
type: journal_article
user_id: '16199'
volume: 91
year: '2015'
...
---
_id: '13500'
author:
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- 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
- first_name: F.
full_name: Ortmann, F.
last_name: Ortmann
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: Lücke A, Schmidt WG, Rauls E, Ortmann F, Gerstmann U. Influence of Structural
Defects and Oxidation onto Hole Conductivity in P3HT. The Journal of Physical
Chemistry B. 2015;119:6481-6491. doi:10.1021/acs.jpcb.5b03615
apa: Lücke, A., Schmidt, W. G., Rauls, E., Ortmann, F., & Gerstmann, U. (2015).
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.
The Journal of Physical Chemistry B, 119, 6481–6491. https://doi.org/10.1021/acs.jpcb.5b03615
bibtex: '@article{Lücke_Schmidt_Rauls_Ortmann_Gerstmann_2015, title={Influence of
Structural Defects and Oxidation onto Hole Conductivity in P3HT}, volume={119},
DOI={10.1021/acs.jpcb.5b03615},
journal={The Journal of Physical Chemistry B}, author={Lücke, A. and Schmidt,
Wolf Gero and Rauls, E. and Ortmann, F. and Gerstmann, Uwe}, year={2015}, pages={6481–6491}
}'
chicago: 'Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann.
“Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.”
The Journal of Physical Chemistry B 119 (2015): 6481–91. https://doi.org/10.1021/acs.jpcb.5b03615.'
ieee: 'A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. Gerstmann, “Influence
of Structural Defects and Oxidation onto Hole Conductivity in P3HT,” The Journal
of Physical Chemistry B, vol. 119, pp. 6481–6491, 2015, doi: 10.1021/acs.jpcb.5b03615.'
mla: Lücke, A., et al. “Influence of Structural Defects and Oxidation onto Hole
Conductivity in P3HT.” The Journal of Physical Chemistry B, vol. 119, 2015,
pp. 6481–91, doi:10.1021/acs.jpcb.5b03615.
short: A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of
Physical Chemistry B 119 (2015) 6481–6491.
date_created: 2019-09-30T12:55:43Z
date_updated: 2025-12-05T10:38:44Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1021/acs.jpcb.5b03615
intvolume: ' 119'
language:
- iso: eng
page: 6481-6491
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
status: public
title: Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
type: journal_article
user_id: '16199'
volume: 119
year: '2015'
...
---
_id: '13513'
author:
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: N. J.
full_name: Vollmers, N. J.
last_name: Vollmers
- first_name: A.
full_name: Lücke, A.
last_name: Lücke
- first_name: M.
full_name: Babilon, M.
last_name: Babilon
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Gerstmann U, Vollmers NJ, Lücke A, Babilon M, Schmidt WG. Rashba splitting
and relativistic energy shifts in In/Si(111) nanowires. Physical Review B.
2014;89(16). doi:10.1103/physrevb.89.165431
apa: Gerstmann, U., Vollmers, N. J., Lücke, A., Babilon, M., & Schmidt, W. G.
(2014). Rashba splitting and relativistic energy shifts in In/Si(111) nanowires.
Physical Review B, 89(16). https://doi.org/10.1103/physrevb.89.165431
bibtex: '@article{Gerstmann_Vollmers_Lücke_Babilon_Schmidt_2014, title={Rashba splitting
and relativistic energy shifts in In/Si(111) nanowires}, volume={89}, DOI={10.1103/physrevb.89.165431},
number={16}, journal={Physical Review B}, author={Gerstmann, Uwe and Vollmers,
N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}, year={2014} }'
chicago: Gerstmann, Uwe, N. J. Vollmers, A. Lücke, M. Babilon, and Wolf Gero Schmidt.
“Rashba Splitting and Relativistic Energy Shifts in In/Si(111) Nanowires.” Physical
Review B 89, no. 16 (2014). https://doi.org/10.1103/physrevb.89.165431.
ieee: 'U. Gerstmann, N. J. Vollmers, A. Lücke, M. Babilon, and W. G. Schmidt, “Rashba
splitting and relativistic energy shifts in In/Si(111) nanowires,” Physical
Review B, vol. 89, no. 16, 2014, doi: 10.1103/physrevb.89.165431.'
mla: Gerstmann, Uwe, et al. “Rashba Splitting and Relativistic Energy Shifts in
In/Si(111) Nanowires.” Physical Review B, vol. 89, no. 16, 2014, doi:10.1103/physrevb.89.165431.
short: U. Gerstmann, N.J. Vollmers, A. Lücke, M. Babilon, W.G. Schmidt, Physical
Review B 89 (2014).
date_created: 2019-09-30T13:36:43Z
date_updated: 2025-12-05T10:33:07Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.89.165431
intvolume: ' 89'
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: Rashba splitting and relativistic energy shifts in In/Si(111) nanowires
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_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: '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
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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
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date_created: 2020-08-28T15:34:44Z
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description: © 2013 Springer International Publishing, Switzerland
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file_name: Riefer2013_Chapter_LithiumNiobateDielectricFuncti.pdf
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relation: main_file
title: Lithium niobate dielectric function and second-order polarizability tensor
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name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: High Performance Computing in Science and Engineering ‘13
publication_identifier:
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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'
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...
---
_id: '13820'
author:
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: S.
full_name: Wippermann, S.
last_name: Wippermann
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- first_name: M.
full_name: Babilon, M.
last_name: Babilon
- first_name: N. J.
full_name: Vollmers, N. J.
last_name: Vollmers
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Schmidt WG, Wippermann S, Sanna S, Babilon M, Vollmers NJ, Gerstmann U. In-Si(111)(4 × 1)/(8 × 2)
nanowires: Electron transport, entropy, and metal-insulator transition. physica
status solidi (b). 2012;249(2):343-359. doi:10.1002/pssb.201100457'
apa: 'Schmidt, W. G., Wippermann, S., Sanna, S., Babilon, M., Vollmers, N. J., &
Gerstmann, U. (2012). In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport,
entropy, and metal-insulator transition. Physica Status Solidi (b), 249(2),
343–359. https://doi.org/10.1002/pssb.201100457'
bibtex: '@article{Schmidt_Wippermann_Sanna_Babilon_Vollmers_Gerstmann_2012, title={In-Si(111)(4 × 1)/(8 × 2)
nanowires: Electron transport, entropy, and metal-insulator transition}, volume={249},
DOI={10.1002/pssb.201100457},
number={2}, journal={physica status solidi (b)}, author={Schmidt, Wolf Gero and
Wippermann, S. and Sanna, S. and Babilon, M. and Vollmers, N. J. and Gerstmann,
Uwe}, year={2012}, pages={343–359} }'
chicago: 'Schmidt, Wolf Gero, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers,
and Uwe Gerstmann. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron Transport, Entropy,
and Metal-Insulator Transition.” Physica Status Solidi (b) 249, no. 2 (2012):
343–59. https://doi.org/10.1002/pssb.201100457.'
ieee: 'W. G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N. J. Vollmers, and U.
Gerstmann, “In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy,
and metal-insulator transition,” physica status solidi (b), vol. 249, no.
2, pp. 343–359, 2012, doi: 10.1002/pssb.201100457.'
mla: 'Schmidt, Wolf Gero, et al. “In-Si(111)(4 × 1)/(8 × 2) Nanowires: Electron
Transport, Entropy, and Metal-Insulator Transition.” Physica Status Solidi
(b), vol. 249, no. 2, 2012, pp. 343–59, doi:10.1002/pssb.201100457.'
short: W.G. Schmidt, S. Wippermann, S. Sanna, M. Babilon, N.J. Vollmers, U. Gerstmann,
Physica Status Solidi (b) 249 (2012) 343–359.
date_created: 2019-10-15T06:56:58Z
date_updated: 2025-12-16T07:52:26Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/pssb.201100457
funded_apc: '1'
intvolume: ' 249'
issue: '2'
language:
- iso: eng
page: 343-359
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
publication_status: published
status: public
title: 'In-Si(111)(4 × 1)/(8 × 2) nanowires: Electron transport, entropy, and metal-insulator
transition'
type: journal_article
user_id: '16199'
volume: 249
year: '2012'
...
---
_id: '13566'
author:
- first_name: Felix
full_name: Hoehne, Felix
last_name: Hoehne
- first_name: Jinming
full_name: Lu, Jinming
last_name: Lu
- first_name: Andre R.
full_name: Stegner, Andre R.
last_name: Stegner
- first_name: Martin
full_name: Stutzmann, Martin
last_name: Stutzmann
- first_name: Martin S.
full_name: Brandt, Martin S.
last_name: Brandt
- 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: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Hoehne F, Lu J, Stegner AR, et al. Electrically Detected Electron-Spin-Echo
Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface
Structures. Physical Review Letters. 2011;106(19). doi:10.1103/physrevlett.106.196101'
apa: 'Hoehne, F., Lu, J., Stegner, A. R., Stutzmann, M., Brandt, M. S., Rohrmüller,
M., Schmidt, W. G., & Gerstmann, U. (2011). Electrically Detected Electron-Spin-Echo
Envelope Modulation: A Highly Sensitive Technique for Resolving Complex Interface
Structures. Physical Review Letters, 106(19). https://doi.org/10.1103/physrevlett.106.196101'
bibtex: '@article{Hoehne_Lu_Stegner_Stutzmann_Brandt_Rohrmüller_Schmidt_Gerstmann_2011,
title={Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly
Sensitive Technique for Resolving Complex Interface Structures}, volume={106},
DOI={10.1103/physrevlett.106.196101},
number={19}, journal={Physical Review Letters}, author={Hoehne, Felix and Lu,
Jinming and Stegner, Andre R. and Stutzmann, Martin and Brandt, Martin S. and
Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2011} }'
chicago: 'Hoehne, Felix, Jinming Lu, Andre R. Stegner, Martin Stutzmann, Martin
S. Brandt, Martin Rohrmüller, Wolf Gero Schmidt, and Uwe Gerstmann. “Electrically
Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive Technique
for Resolving Complex Interface Structures.” Physical Review Letters 106,
no. 19 (2011). https://doi.org/10.1103/physrevlett.106.196101.'
ieee: 'F. Hoehne et al., “Electrically Detected Electron-Spin-Echo Envelope
Modulation: A Highly Sensitive Technique for Resolving Complex Interface Structures,”
Physical Review Letters, vol. 106, no. 19, 2011, doi: 10.1103/physrevlett.106.196101.'
mla: 'Hoehne, Felix, et al. “Electrically Detected Electron-Spin-Echo Envelope Modulation:
A Highly Sensitive Technique for Resolving Complex Interface Structures.” Physical
Review Letters, vol. 106, no. 19, 2011, doi:10.1103/physrevlett.106.196101.'
short: F. Hoehne, J. Lu, A.R. Stegner, M. Stutzmann, M.S. Brandt, M. Rohrmüller,
W.G. Schmidt, U. Gerstmann, Physical Review Letters 106 (2011).
date_created: 2019-10-01T09:07:32Z
date_updated: 2025-12-05T10:42:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevlett.106.196101
intvolume: ' 106'
issue: '19'
language:
- iso: eng
publication: Physical Review Letters
publication_identifier:
issn:
- 0031-9007
- 1079-7114
publication_status: published
status: public
title: 'Electrically Detected Electron-Spin-Echo Envelope Modulation: A Highly Sensitive
Technique for Resolving Complex Interface Structures'
type: journal_article
user_id: '16199'
volume: 106
year: '2011'
...
---
_id: '13567'
author:
- first_name: A.
full_name: Konopka, A.
last_name: Konopka
- first_name: S.
full_name: Greulich-Weber, S.
last_name: Greulich-Weber
- first_name: V.
full_name: Dierolf, V.
last_name: Dierolf
- first_name: H.X.
full_name: Jiang, H.X.
last_name: Jiang
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- 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: Konopka A, Greulich-Weber S, Dierolf V, et al. Microscopic structure and energy
transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors.
Optical Materials. 2011;33:1041-1044. doi:10.1016/j.optmat.2010.12.005
apa: Konopka, A., Greulich-Weber, S., Dierolf, V., Jiang, H. X., Gerstmann, U.,
Rauls, E., Sanna, S., & Schmidt, W. G. (2011). Microscopic structure and energy
transfer of vacancy-related defect pairs with Erbium in wide-gap semiconductors.
Optical Materials, 33, 1041–1044. https://doi.org/10.1016/j.optmat.2010.12.005
bibtex: '@article{Konopka_Greulich-Weber_Dierolf_Jiang_Gerstmann_Rauls_Sanna_Schmidt_2011,
title={Microscopic structure and energy transfer of vacancy-related defect pairs
with Erbium in wide-gap semiconductors}, volume={33}, DOI={10.1016/j.optmat.2010.12.005},
journal={Optical Materials}, author={Konopka, A. and Greulich-Weber, S. and Dierolf,
V. and Jiang, H.X. and Gerstmann, Uwe and Rauls, E. and Sanna, S. and Schmidt,
Wolf Gero}, year={2011}, pages={1041–1044} }'
chicago: 'Konopka, A., S. Greulich-Weber, V. Dierolf, H.X. Jiang, Uwe Gerstmann,
E. Rauls, S. Sanna, and Wolf Gero Schmidt. “Microscopic Structure and Energy Transfer
of Vacancy-Related Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical
Materials 33 (2011): 1041–44. https://doi.org/10.1016/j.optmat.2010.12.005.'
ieee: 'A. Konopka et al., “Microscopic structure and energy transfer of vacancy-related
defect pairs with Erbium in wide-gap semiconductors,” Optical Materials,
vol. 33, pp. 1041–1044, 2011, doi: 10.1016/j.optmat.2010.12.005.'
mla: Konopka, A., et al. “Microscopic Structure and Energy Transfer of Vacancy-Related
Defect Pairs with Erbium in Wide-Gap Semiconductors.” Optical Materials,
vol. 33, 2011, pp. 1041–44, doi:10.1016/j.optmat.2010.12.005.
short: A. Konopka, S. Greulich-Weber, V. Dierolf, H.X. Jiang, U. Gerstmann, E. Rauls,
S. Sanna, W.G. Schmidt, Optical Materials 33 (2011) 1041–1044.
date_created: 2019-10-01T09:09:42Z
date_updated: 2025-12-05T10:41:44Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1016/j.optmat.2010.12.005
intvolume: ' 33'
language:
- iso: eng
page: 1041-1044
publication: Optical Materials
publication_identifier:
issn:
- 0925-3467
publication_status: published
status: public
title: Microscopic structure and energy transfer of vacancy-related defect pairs with
Erbium in wide-gap semiconductors
type: journal_article
user_id: '16199'
volume: 33
year: '2011'
...
---
_id: '13574'
author:
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: M.
full_name: Rohrmüller, M.
last_name: Rohrmüller
- first_name: F.
full_name: Mauri, F.
last_name: Mauri
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Gerstmann U, Rohrmüller M, Mauri F, Schmidt WG. Ab initiog-tensor calculation
for paramagnetic surface states: hydrogen adsorption at Si surfaces. physica
status solidi (c). 2010;7(2):157-160. doi:10.1002/pssc.200982462'
apa: 'Gerstmann, U., Rohrmüller, M., Mauri, F., & Schmidt, W. G. (2010). Ab
initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption
at Si surfaces. Physica Status Solidi (c), 7(2), 157–160. https://doi.org/10.1002/pssc.200982462'
bibtex: '@article{Gerstmann_Rohrmüller_Mauri_Schmidt_2010, title={Ab initiog-tensor
calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces},
volume={7}, DOI={10.1002/pssc.200982462},
number={2}, journal={physica status solidi (c)}, author={Gerstmann, Uwe and Rohrmüller,
M. and Mauri, F. and Schmidt, Wolf Gero}, year={2010}, pages={157–160} }'
chicago: 'Gerstmann, Uwe, M. Rohrmüller, F. Mauri, and Wolf Gero Schmidt. “Ab Initiog-Tensor
Calculation for Paramagnetic Surface States: Hydrogen Adsorption at Si Surfaces.”
Physica Status Solidi (c) 7, no. 2 (2010): 157–60. https://doi.org/10.1002/pssc.200982462.'
ieee: 'U. Gerstmann, M. Rohrmüller, F. Mauri, and W. G. Schmidt, “Ab initiog-tensor
calculation for paramagnetic surface states: hydrogen adsorption at Si surfaces,”
physica status solidi (c), vol. 7, no. 2, pp. 157–160, 2010, doi: 10.1002/pssc.200982462.'
mla: 'Gerstmann, Uwe, et al. “Ab Initiog-Tensor Calculation for Paramagnetic Surface
States: Hydrogen Adsorption at Si Surfaces.” Physica Status Solidi (c),
vol. 7, no. 2, 2010, pp. 157–60, doi:10.1002/pssc.200982462.'
short: U. Gerstmann, M. Rohrmüller, F. Mauri, W.G. Schmidt, Physica Status Solidi
(c) 7 (2010) 157–160.
date_created: 2019-10-01T09:20:03Z
date_updated: 2025-12-05T12:45:54Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '790'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.200982462
intvolume: ' 7'
issue: '2'
language:
- iso: eng
page: 157-160
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (c)
publication_identifier:
issn:
- 1862-6351
- 1610-1642
publication_status: published
status: public
title: 'Ab initiog-tensor calculation for paramagnetic surface states: hydrogen adsorption
at Si surfaces'
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '13656'
author:
- first_name: C.
full_name: Bihler, C.
last_name: Bihler
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: M.
full_name: Hoeb, M.
last_name: Hoeb
- first_name: T.
full_name: Graf, T.
last_name: Graf
- first_name: M.
full_name: Gjukic, M.
last_name: Gjukic
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: M.
full_name: Stutzmann, M.
last_name: Stutzmann
- first_name: M. S.
full_name: Brandt, M. S.
last_name: Brandt
citation:
ama: Bihler C, Gerstmann U, Hoeb M, et al. Manganese-hydrogen complexes inGa1−xMnxN.
Physical Review B. 2010;80(20). doi:10.1103/physrevb.80.205205
apa: Bihler, C., Gerstmann, U., Hoeb, M., Graf, T., Gjukic, M., Schmidt, W. G.,
Stutzmann, M., & Brandt, M. S. (2010). Manganese-hydrogen complexes inGa1−xMnxN.
Physical Review B, 80(20). https://doi.org/10.1103/physrevb.80.205205
bibtex: '@article{Bihler_Gerstmann_Hoeb_Graf_Gjukic_Schmidt_Stutzmann_Brandt_2010,
title={Manganese-hydrogen complexes inGa1−xMnxN}, volume={80}, DOI={10.1103/physrevb.80.205205},
number={20}, journal={Physical Review B}, author={Bihler, C. and Gerstmann, Uwe
and Hoeb, M. and Graf, T. and Gjukic, M. and Schmidt, Wolf Gero and Stutzmann,
M. and Brandt, M. S.}, year={2010} }'
chicago: Bihler, C., Uwe Gerstmann, M. Hoeb, T. Graf, M. Gjukic, Wolf Gero Schmidt,
M. Stutzmann, and M. S. Brandt. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical
Review B 80, no. 20 (2010). https://doi.org/10.1103/physrevb.80.205205.
ieee: 'C. Bihler et al., “Manganese-hydrogen complexes inGa1−xMnxN,” Physical
Review B, vol. 80, no. 20, 2010, doi: 10.1103/physrevb.80.205205.'
mla: Bihler, C., et al. “Manganese-Hydrogen Complexes InGa1−xMnxN.” Physical
Review B, vol. 80, no. 20, 2010, doi:10.1103/physrevb.80.205205.
short: C. Bihler, U. Gerstmann, M. Hoeb, T. Graf, M. Gjukic, W.G. Schmidt, M. Stutzmann,
M.S. Brandt, Physical Review B 80 (2010).
date_created: 2019-10-09T09:00:28Z
date_updated: 2025-12-05T13:14:00Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevb.80.205205
intvolume: ' 80'
issue: '20'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
issn:
- 1098-0121
- 1550-235X
publication_status: published
status: public
title: Manganese-hydrogen complexes inGa1−xMnxN
type: journal_article
user_id: '16199'
volume: 80
year: '2010'
...
---
_id: '13837'
abstract:
- lang: eng
text: In non-annealed 6H-SiC samples that were electron irradiated at room
temperature, a new EPR signal due to a S=1 defect center with exceptionally large
zero-field splitting (D = +652•10-4 cm-1) has been observed under illumination.
A positive sign of D demonstrates that the spin-orbit contribution to the zero-field
splitting exceeds by far that of the spin-spin interaction. A principal axis of
the fine structure tilted by 59° against the crystal c-axis as well as the exceptionally
high zero-field splitting D can be qualitatively understood by the occurrence
of additional close-lying defect levels in defect clusters resulting in comparatively
large second-order spin-orbit coup¬ling. A tentative assignment to vacancy clusters
is supported by the observed annealing behavior.
author:
- first_name: Andreas
full_name: Scholle, Andreas
last_name: Scholle
- first_name: Siegmund
full_name: Greulich-Weber, Siegmund
last_name: Greulich-Weber
- first_name: Eva
full_name: Rauls, Eva
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: Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Fine Structure
of Triplet Centers in Room Temperature Irradiated 6H-SiC. Materials Science
Forum. 2010;645-648:403-406. doi:10.4028/www.scientific.net/msf.645-648.403
apa: Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann,
U. (2010). Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC.
Materials Science Forum, 645–648, 403–406. https://doi.org/10.4028/www.scientific.net/msf.645-648.403
bibtex: '@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2010, title={Fine
Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC}, volume={645–648},
DOI={10.4028/www.scientific.net/msf.645-648.403},
journal={Materials Science Forum}, author={Scholle, Andreas and Greulich-Weber,
Siegmund and Rauls, Eva and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2010},
pages={403–406} }'
chicago: 'Scholle, Andreas, Siegmund Greulich-Weber, Eva Rauls, Wolf Gero Schmidt,
and Uwe Gerstmann. “Fine Structure of Triplet Centers in Room Temperature Irradiated
6H-SiC.” Materials Science Forum 645–648 (2010): 403–6. https://doi.org/10.4028/www.scientific.net/msf.645-648.403.'
ieee: 'A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann,
“Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC,” Materials
Science Forum, vol. 645–648, pp. 403–406, 2010, doi: 10.4028/www.scientific.net/msf.645-648.403.'
mla: Scholle, Andreas, et al. “Fine Structure of Triplet Centers in Room Temperature
Irradiated 6H-SiC.” Materials Science Forum, vol. 645–648, 2010, pp. 403–06,
doi:10.4028/www.scientific.net/msf.645-648.403.
short: A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Materials
Science Forum 645–648 (2010) 403–406.
date_created: 2019-10-15T07:44:38Z
date_updated: 2025-12-16T07:45:12Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.4028/www.scientific.net/msf.645-648.403
language:
- iso: eng
page: 403-406
publication: Materials Science Forum
publication_identifier:
issn:
- 1662-9752
publication_status: published
status: public
title: Fine Structure of Triplet Centers in Room Temperature Irradiated 6H-SiC
type: journal_article
user_id: '16199'
volume: 645-648
year: '2010'
...
---
_id: '13835'
author:
- first_name: A.
full_name: Scholle, A.
last_name: Scholle
- first_name: S.
full_name: Greulich-Weber, S.
last_name: Greulich-Weber
- first_name: Donat Josef
full_name: As, Donat Josef
id: '14'
last_name: As
orcid: 0000-0003-1121-3565
- first_name: Ch.
full_name: Mietze, Ch.
last_name: Mietze
- first_name: N. T.
full_name: Son, N. T.
last_name: Son
- first_name: C.
full_name: Hemmingsson, C.
last_name: Hemmingsson
- first_name: B.
full_name: Monemar, B.
last_name: Monemar
- first_name: E.
full_name: Janzén, E.
last_name: Janzén
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: S.
full_name: Sanna, S.
last_name: Sanna
- 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: Scholle A, Greulich-Weber S, As DJ, et al. Magnetic characterization of conductance
electrons in GaN. physica status solidi (b). 2010;247(7):1728-1731. doi:10.1002/pssb.200983582
apa: Scholle, A., Greulich-Weber, S., As, D. J., Mietze, Ch., Son, N. T., Hemmingsson,
C., Monemar, B., Janzén, E., Gerstmann, U., Sanna, S., Rauls, E., & Schmidt,
W. G. (2010). Magnetic characterization of conductance electrons in GaN. Physica
Status Solidi (b), 247(7), 1728–1731. https://doi.org/10.1002/pssb.200983582
bibtex: '@article{Scholle_Greulich-Weber_As_Mietze_Son_Hemmingsson_Monemar_Janzén_Gerstmann_Sanna_et
al._2010, title={Magnetic characterization of conductance electrons in GaN}, volume={247},
DOI={10.1002/pssb.200983582},
number={7}, journal={physica status solidi (b)}, author={Scholle, A. and Greulich-Weber,
S. and As, Donat Josef and Mietze, Ch. and Son, N. T. and Hemmingsson, C. and
Monemar, B. and Janzén, E. and Gerstmann, Uwe and Sanna, S. and et al.}, year={2010},
pages={1728–1731} }'
chicago: 'Scholle, A., S. Greulich-Weber, Donat Josef As, Ch. Mietze, N. T. Son,
C. Hemmingsson, B. Monemar, et al. “Magnetic Characterization of Conductance Electrons
in GaN.” Physica Status Solidi (b) 247, no. 7 (2010): 1728–31. https://doi.org/10.1002/pssb.200983582.'
ieee: 'A. Scholle et al., “Magnetic characterization of conductance electrons
in GaN,” physica status solidi (b), vol. 247, no. 7, pp. 1728–1731, 2010,
doi: 10.1002/pssb.200983582.'
mla: Scholle, A., et al. “Magnetic Characterization of Conductance Electrons in
GaN.” Physica Status Solidi (b), vol. 247, no. 7, 2010, pp. 1728–31, doi:10.1002/pssb.200983582.
short: A. Scholle, S. Greulich-Weber, D.J. As, Ch. Mietze, N.T. Son, C. Hemmingsson,
B. Monemar, E. Janzén, U. Gerstmann, S. Sanna, E. Rauls, W.G. Schmidt, Physica
Status Solidi (b) 247 (2010) 1728–1731.
date_created: 2019-10-15T07:40:58Z
date_updated: 2025-12-16T07:46:59Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '284'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.1002/pssb.200983582
funded_apc: '1'
intvolume: ' 247'
issue: '7'
language:
- iso: eng
page: 1728-1731
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
status: public
title: Magnetic characterization of conductance electrons in GaN
type: journal_article
user_id: '16199'
volume: 247
year: '2010'
...
---
_id: '13583'
author:
- first_name: A.
full_name: Scholle, A.
last_name: Scholle
- first_name: S.
full_name: Greulich-Weber, S.
last_name: Greulich-Weber
- 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: 'Scholle A, Greulich-Weber S, Rauls E, Schmidt WG, Gerstmann U. Vacancy clusters
created via room temperature irradiation in 6H-SiC. Physica B: Condensed Matter.
2009;404:4742-4744. doi:10.1016/j.physb.2009.08.123'
apa: 'Scholle, A., Greulich-Weber, S., Rauls, E., Schmidt, W. G., & Gerstmann,
U. (2009). Vacancy clusters created via room temperature irradiation in 6H-SiC.
Physica B: Condensed Matter, 404, 4742–4744. https://doi.org/10.1016/j.physb.2009.08.123'
bibtex: '@article{Scholle_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009, title={Vacancy
clusters created via room temperature irradiation in 6H-SiC}, volume={404}, DOI={10.1016/j.physb.2009.08.123},
journal={Physica B: Condensed Matter}, author={Scholle, A. and Greulich-Weber,
S. and Rauls, E. and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={4742–4744}
}'
chicago: 'Scholle, A., S. Greulich-Weber, E. Rauls, Wolf Gero Schmidt, and Uwe Gerstmann.
“Vacancy Clusters Created via Room Temperature Irradiation in 6H-SiC.” Physica
B: Condensed Matter 404 (2009): 4742–44. https://doi.org/10.1016/j.physb.2009.08.123.'
ieee: 'A. Scholle, S. Greulich-Weber, E. Rauls, W. G. Schmidt, and U. Gerstmann,
“Vacancy clusters created via room temperature irradiation in 6H-SiC,” Physica
B: Condensed Matter, vol. 404, pp. 4742–4744, 2009, doi: 10.1016/j.physb.2009.08.123.'
mla: 'Scholle, A., et al. “Vacancy Clusters Created via Room Temperature Irradiation
in 6H-SiC.” Physica B: Condensed Matter, vol. 404, 2009, pp. 4742–44, doi:10.1016/j.physb.2009.08.123.'
short: 'A. Scholle, S. Greulich-Weber, E. Rauls, W.G. Schmidt, U. Gerstmann, Physica
B: Condensed Matter 404 (2009) 4742–4744.'
date_created: 2019-10-01T14:39:39Z
date_updated: 2025-12-05T10:52:14Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '27'
- _id: '230'
doi: 10.1016/j.physb.2009.08.123
intvolume: ' 404'
language:
- iso: eng
page: 4742-4744
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Physica B: Condensed Matter'
publication_identifier:
issn:
- 0921-4526
publication_status: published
status: public
title: Vacancy clusters created via room temperature irradiation in 6H-SiC
type: journal_article
user_id: '16199'
volume: 404
year: '2009'
...