---
_id: '10025'
abstract:
- lang: eng
text: The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are
calculated within density‐functional perturbation theory. The longitudinal optical
phonon modes are theoretically derived and compared with available experimental
data. Our results confirm the recent phonon assignment proposed by Margueron et
al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies.
A comparison with the phonon band structure of the related material LiNbO3 shows
minor differences that can be traced to the atomic‐mass difference between Ta
and Nb. The presence of phonons with imaginary frequencies for the paraelectric
phase suggests that it does not correspond to a minimum energy structure, and
is compatible with an order‐disorder type phase transition.
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and
ferroelectric transition calculated from first principles. Physica Status Solidi
B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3
phonon dispersion and ferroelectric transition calculated from first principles.
Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles}, volume={253},
DOI={10.1002/pssb.201552576},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich,
Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016},
pages={683–689} }'
chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna.
“LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”
Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.'
ieee: 'M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles,” Physica
Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.'
mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition
Calculated from First Principles.” Physica Status Solidi B, vol. 253, no.
4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi
B 253 (2016) 683–689.
date_created: 2019-05-29T07:52:52Z
date_updated: 2025-12-05T09:58:55Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1002/pssb.201552576
external_id:
isi:
- '000374142500015'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:22:11Z
date_updated: 2020-08-30T14:41:39Z
description: © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18577'
file_name: pssb.201552576.pdf
file_size: 402594
relation: main_file
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
file_date_updated: 2020-08-30T14:41:39Z
has_accepted_license: '1'
intvolume: ' 253'
isi: '1'
issue: '4'
language:
- iso: eng
page: 683-689
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
principles
type: journal_article
user_id: '16199'
volume: 253
year: '2016'
...
---
_id: '4091'
abstract:
- lang: eng
text: 'We present a nonequilibrium ab initio method for calculating nonlinear and
nonlocal optical effects in metallic slabs with a thickness of several nanometers.
The numerical analysis is based on the full solution of the time‐dependent Kohn–Sham
equations for a jellium system and allows to study the optical response of metal
electrons subject to arbitrarily shaped intense light pulses. We find a strong
localization of the generated second‐harmonic current in the surface regions of
the slabs. '
article_type: original
author:
- first_name: Mathias
full_name: Wand, Mathias
last_name: Wand
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: Wand M, Schindlmayr A, Meier T, Förstner J. Simulation of the ultrafast nonlinear
optical response of metal slabs. Physica Status Solidi B. 2011;248(4):887-891.
doi:10.1002/pssb.201001219
apa: Wand, M., Schindlmayr, A., Meier, T., & Förstner, J. (2011). Simulation
of the ultrafast nonlinear optical response of metal slabs. Physica Status
Solidi B, 248(4), 887–891. https://doi.org/10.1002/pssb.201001219
bibtex: '@article{Wand_Schindlmayr_Meier_Förstner_2011, title={Simulation of the
ultrafast nonlinear optical response of metal slabs}, volume={248}, DOI={10.1002/pssb.201001219},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Wand,
Mathias and Schindlmayr, Arno and Meier, Torsten and Förstner, Jens}, year={2011},
pages={887–891} }'
chicago: 'Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Simulation
of the Ultrafast Nonlinear Optical Response of Metal Slabs.” Physica Status
Solidi B 248, no. 4 (2011): 887–91. https://doi.org/10.1002/pssb.201001219.'
ieee: 'M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Simulation of the ultrafast
nonlinear optical response of metal slabs,” Physica Status Solidi B, vol.
248, no. 4, pp. 887–891, 2011, doi: 10.1002/pssb.201001219.'
mla: Wand, Mathias, et al. “Simulation of the Ultrafast Nonlinear Optical Response
of Metal Slabs.” Physica Status Solidi B, vol. 248, no. 4, Wiley-VCH, 2011,
pp. 887–91, doi:10.1002/pssb.201001219.
short: M. Wand, A. Schindlmayr, T. Meier, J. Förstner, Physica Status Solidi B 248
(2011) 887–891.
date_created: 2018-08-23T09:53:38Z
date_updated: 2025-12-16T11:26:04Z
ddc:
- '530'
department:
- _id: '293'
- _id: '230'
- _id: '296'
- _id: '15'
- _id: '170'
- _id: '35'
- _id: '34'
- _id: '61'
doi: 10.1002/pssb.201001219
external_id:
isi:
- '000288856300020'
file:
- access_level: closed
content_type: application/pdf
creator: hclaudia
date_created: 2018-08-23T09:55:13Z
date_updated: 2020-08-30T15:01:30Z
description: © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '4092'
file_name: 2011 Wand,Schindlmayr,Meier,Förstner_Simulation of the ultrafast nonlinear
optical response of metal slabs.pdf
file_size: 739579
relation: main_file
title: Simulation of the ultrafast optical response of metal slabs
file_date_updated: 2020-08-30T15:01:30Z
has_accepted_license: '1'
intvolume: ' 248'
isi: '1'
issue: '4'
keyword:
- tet_topic_shg
language:
- iso: eng
page: 887-891
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Simulation of the ultrafast nonlinear optical response of metal slabs
type: journal_article
user_id: '16199'
volume: 248
year: '2011'
...
---
_id: '18610'
abstract:
- lang: eng
text: We discuss the implementation of quasiparticle calculations for point defects
on semiconductor surfaces and, as a specific example, present an ab initio study
of the electronic structure of the As vacancy in the +1 charge state on the GaAs(110)
surface. The structural properties are calculated with the plane‐wave pseudopotential
method, and the quasiparticle energies are obtained from Hedin's GW approximation.
Our calculations show that the 1a″ vacancy state in the band gap is shifted from
0.06 to 0.65 eV above the valence‐band maximum after the self‐energy correction
to the Kohn‐Sham eigenvalues. The GW result is in close agreement with a recent
surface photovoltage imaging measurement.
article_type: original
author:
- first_name: Magnus
full_name: Hedström, Magnus
last_name: Hedström
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
citation:
ama: Hedström M, Schindlmayr A, Scheffler M. Quasiparticle calculations for point
defects on semiconductor surfaces. Physica Status Solidi B. 2002;234(1):346-353.
doi:10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
apa: Hedström, M., Schindlmayr, A., & Scheffler, M. (2002). Quasiparticle calculations
for point defects on semiconductor surfaces. Physica Status Solidi B, 234(1),
346–353. https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
bibtex: '@article{Hedström_Schindlmayr_Scheffler_2002, title={Quasiparticle calculations
for point defects on semiconductor surfaces}, volume={234}, DOI={10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J},
number={1}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Hedström,
Magnus and Schindlmayr, Arno and Scheffler, Matthias}, year={2002}, pages={346–353}
}'
chicago: 'Hedström, Magnus, Arno Schindlmayr, and Matthias Scheffler. “Quasiparticle
Calculations for Point Defects on Semiconductor Surfaces.” Physica Status Solidi
B 234, no. 1 (2002): 346–53. https://doi.org/10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J.'
ieee: 'M. Hedström, A. Schindlmayr, and M. Scheffler, “Quasiparticle calculations
for point defects on semiconductor surfaces,” Physica Status Solidi B,
vol. 234, no. 1, pp. 346–353, 2002, doi: 10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J.'
mla: Hedström, Magnus, et al. “Quasiparticle Calculations for Point Defects on Semiconductor
Surfaces.” Physica Status Solidi B, vol. 234, no. 1, Wiley-VCH, 2002, pp.
346–53, doi:10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J.
short: M. Hedström, A. Schindlmayr, M. Scheffler, Physica Status Solidi B 234 (2002)
346–353.
date_created: 2020-08-28T21:20:32Z
date_updated: 2022-11-11T06:52:48Z
ddc:
- '530'
doi: 10.1002/1521-3951(200211)234:1%3C346::AID-PSSB346%3E3.0.CO;2-J
extern: '1'
external_id:
arxiv:
- cond-mat/0209672
isi:
- '000179600900038'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T21:19:13Z
date_updated: 2020-08-30T16:14:00Z
description: © 2002 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18611'
file_name: 1521-3951(200211)234 1 346 AID-PSSB346 3.0.CO;2-J.pdf
file_size: 299285
relation: main_file
title: Quasiparticle calculations for point defects on semiconductor surfaces
file_date_updated: 2020-08-30T16:14:00Z
has_accepted_license: '1'
intvolume: ' 234'
isi: '1'
issue: '1'
language:
- iso: eng
page: 346-353
publication: Physica Status Solidi B
publication_identifier:
eissn:
- 1521-3951
issn:
- 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Quasiparticle calculations for point defects on semiconductor surfaces
type: journal_article
user_id: '458'
volume: 234
year: '2002'
...