---
_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
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: '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'
...
---
_id: '13657'
author:
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Th.
full_name: Frauenheim, Th.
last_name: Frauenheim
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
citation:
ama: 'Sanna S, Schmidt WG, Frauenheim Th, Gerstmann U. Rare-earth defect pairs in
GaN: LDA+U calculations. Physical Review B. 2009;80(10). doi:10.1103/physrevb.80.104120'
apa: 'Sanna, S., Schmidt, W. G., Frauenheim, Th., & Gerstmann, U. (2009). Rare-earth
defect pairs in GaN: LDA+U calculations. Physical Review B, 80(10).
https://doi.org/10.1103/physrevb.80.104120'
bibtex: '@article{Sanna_Schmidt_Frauenheim_Gerstmann_2009, title={Rare-earth defect
pairs in GaN: LDA+U calculations}, volume={80}, DOI={10.1103/physrevb.80.104120},
number={10}, journal={Physical Review B}, author={Sanna, Simone and Schmidt, Wolf
Gero and Frauenheim, Th. and Gerstmann, Uwe}, year={2009} }'
chicago: 'Sanna, Simone, Wolf Gero Schmidt, Th. Frauenheim, and Uwe Gerstmann. “Rare-Earth
Defect Pairs in GaN: LDA+U Calculations.” Physical Review B 80, no. 10
(2009). https://doi.org/10.1103/physrevb.80.104120.'
ieee: 'S. Sanna, W. G. Schmidt, Th. Frauenheim, and U. Gerstmann, “Rare-earth defect
pairs in GaN: LDA+U calculations,” Physical Review B, vol. 80, no. 10,
2009, doi: 10.1103/physrevb.80.104120.'
mla: 'Sanna, Simone, et al. “Rare-Earth Defect Pairs in GaN: LDA+U Calculations.”
Physical Review B, vol. 80, no. 10, 2009, doi:10.1103/physrevb.80.104120.'
short: S. Sanna, W.G. Schmidt, Th. Frauenheim, U. Gerstmann, Physical Review B 80
(2009).
date_created: 2019-10-09T09:02:12Z
date_updated: 2025-12-05T13:13:04Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.80.104120
intvolume: ' 80'
issue: '10'
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: 'Rare-earth defect pairs in GaN: LDA+U calculations'
type: journal_article
user_id: '16199'
volume: 80
year: '2009'
...
---
_id: '13802'
article_number: '395502'
author:
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Nicola
full_name: Bonini, Nicola
last_name: Bonini
- first_name: Matteo
full_name: Calandra, Matteo
last_name: Calandra
- first_name: Roberto
full_name: Car, Roberto
last_name: Car
- first_name: Carlo
full_name: Cavazzoni, Carlo
last_name: Cavazzoni
- first_name: Davide
full_name: Ceresoli, Davide
last_name: Ceresoli
- first_name: Guido L
full_name: Chiarotti, Guido L
last_name: Chiarotti
- first_name: Matteo
full_name: Cococcioni, Matteo
last_name: Cococcioni
- first_name: Ismaila
full_name: Dabo, Ismaila
last_name: Dabo
- first_name: Andrea
full_name: Dal Corso, Andrea
last_name: Dal Corso
- first_name: Stefano
full_name: de Gironcoli, Stefano
last_name: de Gironcoli
- first_name: Stefano
full_name: Fabris, Stefano
last_name: Fabris
- first_name: Guido
full_name: Fratesi, Guido
last_name: Fratesi
- first_name: Ralph
full_name: Gebauer, Ralph
last_name: Gebauer
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Christos
full_name: Gougoussis, Christos
last_name: Gougoussis
- first_name: Anton
full_name: Kokalj, Anton
last_name: Kokalj
- first_name: Michele
full_name: Lazzeri, Michele
last_name: Lazzeri
- first_name: Layla
full_name: Martin-Samos, Layla
last_name: Martin-Samos
- first_name: Nicola
full_name: Marzari, Nicola
last_name: Marzari
- first_name: Francesco
full_name: Mauri, Francesco
last_name: Mauri
- first_name: Riccardo
full_name: Mazzarello, Riccardo
last_name: Mazzarello
- first_name: Stefano
full_name: Paolini, Stefano
last_name: Paolini
- first_name: Alfredo
full_name: Pasquarello, Alfredo
last_name: Pasquarello
- first_name: Lorenzo
full_name: Paulatto, Lorenzo
last_name: Paulatto
- first_name: Carlo
full_name: Sbraccia, Carlo
last_name: Sbraccia
- first_name: Sandro
full_name: Scandolo, Sandro
last_name: Scandolo
- first_name: Gabriele
full_name: Sclauzero, Gabriele
last_name: Sclauzero
- first_name: Ari P
full_name: Seitsonen, Ari P
last_name: Seitsonen
- first_name: Alexander
full_name: Smogunov, Alexander
last_name: Smogunov
- first_name: Paolo
full_name: Umari, Paolo
last_name: Umari
- first_name: Renata M
full_name: Wentzcovitch, Renata M
last_name: Wentzcovitch
citation:
ama: 'Giannozzi P, Baroni S, Bonini N, et al. QUANTUM ESPRESSO: a modular and open-source
software project for quantum simulations of materials. Journal of Physics:
Condensed Matter. 2009;21(39). doi:10.1088/0953-8984/21/39/395502'
apa: 'Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C.,
Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli,
S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj,
A., Lazzeri, M., … Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and
open-source software project for quantum simulations of materials. Journal
of Physics: Condensed Matter, 21(39), Article 395502. https://doi.org/10.1088/0953-8984/21/39/395502'
bibtex: '@article{Giannozzi_Baroni_Bonini_Calandra_Car_Cavazzoni_Ceresoli_Chiarotti_Cococcioni_Dabo_et
al._2009, title={QUANTUM ESPRESSO: a modular and open-source software project
for quantum simulations of materials}, volume={21}, DOI={10.1088/0953-8984/21/39/395502},
number={39395502}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi,
Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto
and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni,
Matteo and Dabo, Ismaila and et al.}, year={2009} }'
chicago: 'Giannozzi, Paolo, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto
Car, Carlo Cavazzoni, Davide Ceresoli, et al. “QUANTUM ESPRESSO: A Modular and
Open-Source Software Project for Quantum Simulations of Materials.” Journal
of Physics: Condensed Matter 21, no. 39 (2009). https://doi.org/10.1088/0953-8984/21/39/395502.'
ieee: 'P. Giannozzi et al., “QUANTUM ESPRESSO: a modular and open-source
software project for quantum simulations of materials,” Journal of Physics:
Condensed Matter, vol. 21, no. 39, Art. no. 395502, 2009, doi: 10.1088/0953-8984/21/39/395502.'
mla: 'Giannozzi, Paolo, et al. “QUANTUM ESPRESSO: A Modular and Open-Source Software
Project for Quantum Simulations of Materials.” Journal of Physics: Condensed
Matter, vol. 21, no. 39, 395502, 2009, doi:10.1088/0953-8984/21/39/395502.'
short: 'P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D.
Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli,
S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M.
Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A.
Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen,
A. Smogunov, P. Umari, R.M. Wentzcovitch, Journal of Physics: Condensed Matter
21 (2009).'
date_created: 2019-10-11T10:42:39Z
date_updated: 2025-12-16T07:42:40Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '27'
doi: 10.1088/0953-8984/21/39/395502
funded_apc: '1'
intvolume: ' 21'
issue: '39'
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: 'QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations
of materials'
type: journal_article
user_id: '16199'
volume: 21
year: '2009'
...
---
_id: '13844'
abstract:
- lang: eng
text: EPR and ESE in nitrogen doped 4H- and 6H-SiC show besides the well
known triplet lines of 14N on quasi-cubic (Nc,k) and hexagonal (Nc,h) sites additional
lines (Nx) of comparatively low intensity providing half the hf splitting of Nc,k.
Frequently re-interpreted as spin-forbid¬den lines, arising from Nc,k pairs and
triads or resulting from hopping conductivity, only re¬cent¬ly the theoretical
calculation of the corresponding g-tensors lead to a tentative model of distant
NC donor pairs on inequivalent lattice sites which are coupled to S = 1 assuming
a fine-struc¬ture splitting too small to be observed in the EPR and ESE experiments.
In this work, we pre¬sent ESE nutation measurements confirming S = 1 for the Nx
center. Analysing the nutation frequencies in comparison with that of the Nc,k
(S = 1/2) spectrum as well as the line width of ESE and EPR spectra we obtain
a rough estimate between 5104 cm-1 and 50104 cm-1 for the fine-structure splitting
demonstrating efficient spin-coupling between nitrogen donors in 4H-SiC.
author:
- first_name: D.V.
full_name: Savchenko, D.V.
last_name: Savchenko
- first_name: Andreas
full_name: Pöppl, Andreas
last_name: Pöppl
- first_name: Ekaterina N.
full_name: Kalabukhova, Ekaterina N.
last_name: Kalabukhova
- 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: Savchenko DV, Pöppl A, Kalabukhova EN, et al. Spin-Coupling in Heavily Nitrogen-Doped
4H-SiC. Materials Science Forum. 2009;615-617:343-346. doi:10.4028/www.scientific.net/msf.615-617.343
apa: Savchenko, D. V., Pöppl, A., Kalabukhova, E. N., Greulich-Weber, S., Rauls,
E., Schmidt, W. G., & Gerstmann, U. (2009). Spin-Coupling in Heavily Nitrogen-Doped
4H-SiC. Materials Science Forum, 615–617, 343–346. https://doi.org/10.4028/www.scientific.net/msf.615-617.343
bibtex: '@article{Savchenko_Pöppl_Kalabukhova_Greulich-Weber_Rauls_Schmidt_Gerstmann_2009,
title={Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC}, volume={615–617}, DOI={10.4028/www.scientific.net/msf.615-617.343},
journal={Materials Science Forum}, author={Savchenko, D.V. and Pöppl, Andreas
and Kalabukhova, Ekaterina N. and Greulich-Weber, Siegmund and Rauls, Eva and
Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2009}, pages={343–346} }'
chicago: 'Savchenko, D.V., Andreas Pöppl, Ekaterina N. Kalabukhova, Siegmund Greulich-Weber,
Eva Rauls, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin-Coupling in Heavily Nitrogen-Doped
4H-SiC.” Materials Science Forum 615–617 (2009): 343–46. https://doi.org/10.4028/www.scientific.net/msf.615-617.343.'
ieee: 'D. V. Savchenko et al., “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC,”
Materials Science Forum, vol. 615–617, pp. 343–346, 2009, doi: 10.4028/www.scientific.net/msf.615-617.343.'
mla: Savchenko, D. V., et al. “Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC.”
Materials Science Forum, vol. 615–617, 2009, pp. 343–46, doi:10.4028/www.scientific.net/msf.615-617.343.
short: D.V. Savchenko, A. Pöppl, E.N. Kalabukhova, S. Greulich-Weber, E. Rauls,
W.G. Schmidt, U. Gerstmann, Materials Science Forum 615–617 (2009) 343–346.
date_created: 2019-10-15T07:58:04Z
date_updated: 2025-12-16T07:42:04Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
doi: 10.4028/www.scientific.net/msf.615-617.343
funded_apc: '1'
language:
- iso: eng
page: 343-346
publication: Materials Science Forum
publication_identifier:
issn:
- 1662-9752
publication_status: published
status: public
title: Spin-Coupling in Heavily Nitrogen-Doped 4H-SiC
type: journal_article
user_id: '16199'
volume: 615-617
year: '2009'
...