---
_id: '10024'
abstract:
- lang: eng
text: The influence of electronic many-body interactions, spin-orbit coupling, and
thermal lattice vibrations on the electronic structure of lithium niobate is calculated
from first principles. Self-energy calculations in the GW approximation show that
the inclusion of self-consistency in the Green function G and the screened Coulomb
potential W opens the band gap far stronger than found in previous G0W0 calculations
but slightly overestimates its actual value due to the neglect of excitonic effects
in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining
hybrid density functional theory with the QSGW0 scheme. The renormalization of
the band gap due to electron-phonon coupling, derived here using molecular dynamics
as well as density functional perturbation theory, reduces this value by about
0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the
fundamental gap but gives rise to a Rashba-like spin texture in the conduction
band.
article_number: '075205'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects. Physical Review B. 2016;93(7). doi:10.1103/PhysRevB.93.075205'
apa: 'Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &
Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit
coupling, and thermal effects. Physical Review B, 93(7), Article
075205. https://doi.org/10.1103/PhysRevB.93.075205'
bibtex: '@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3
electronic structure: Many-body interactions, spin-orbit coupling, and thermal
effects}, volume={93}, DOI={10.1103/PhysRevB.93.075205},
number={7075205}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann,
Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }'
chicago: 'Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr,
and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit
Coupling, and Thermal Effects.” Physical Review B 93, no. 7 (2016). https://doi.org/10.1103/PhysRevB.93.075205.'
ieee: 'A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G.
Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects,” Physical Review B, vol. 93, no. 7, Art. no. 075205,
2016, doi: 10.1103/PhysRevB.93.075205.'
mla: 'Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions,
Spin-Orbit Coupling, and Thermal Effects.” Physical Review B, vol. 93,
no. 7, 075205, American Physical Society, 2016, doi:10.1103/PhysRevB.93.075205.'
short: A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt,
Physical Review B 93 (2016).
date_created: 2019-05-29T07:50:59Z
date_updated: 2025-12-05T09:59:57Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '790'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1103/PhysRevB.93.075205
external_id:
isi:
- '000370794800004'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T20:36:43Z
date_updated: 2020-08-30T14:39:23Z
description: © 2016 American Physical Society
file_id: '18469'
file_name: PhysRevB.93.075205.pdf
file_size: 1314637
relation: main_file
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
file_date_updated: 2020-08-30T14:39:23Z
has_accepted_license: '1'
intvolume: ' 93'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: TRR 142
- _id: '55'
name: TRR 142 - Project Area B
- _id: '69'
name: TRR 142 - Subproject B4
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling,
and thermal effects'
type: journal_article
user_id: '16199'
volume: 93
year: '2016'
...
---
_id: '10025'
abstract:
- lang: eng
text: The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are
calculated within density‐functional perturbation theory. The longitudinal optical
phonon modes are theoretically derived and compared with available experimental
data. Our results confirm the recent phonon assignment proposed by Margueron et
al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies.
A comparison with the phonon band structure of the related material LiNbO3 shows
minor differences that can be traced to the atomic‐mass difference between Ta
and Nb. The presence of phonons with imaginary frequencies for the paraelectric
phase suggests that it does not correspond to a minimum energy structure, and
is compatible with an order‐disorder type phase transition.
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
citation:
ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and
ferroelectric transition calculated from first principles. Physica Status Solidi
B. 2016;253(4):683-689. doi:10.1002/pssb.201552576
apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., & Sanna, S. (2016). LiTaO3
phonon dispersion and ferroelectric transition calculated from first principles.
Physica Status Solidi B, 253(4), 683–689. https://doi.org/10.1002/pssb.201552576
bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles}, volume={253},
DOI={10.1002/pssb.201552576},
number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich,
Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016},
pages={683–689} }'
chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna.
“LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”
Physica Status Solidi B 253, no. 4 (2016): 683–89. https://doi.org/10.1002/pssb.201552576.'
ieee: 'M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon
dispersion and ferroelectric transition calculated from first principles,” Physica
Status Solidi B, vol. 253, no. 4, pp. 683–689, 2016, doi: 10.1002/pssb.201552576.'
mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition
Calculated from First Principles.” Physica Status Solidi B, vol. 253, no.
4, Wiley-VCH, 2016, pp. 683–89, doi:10.1002/pssb.201552576.
short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi
B 253 (2016) 683–689.
date_created: 2019-05-29T07:52:52Z
date_updated: 2025-12-05T09:58:55Z
ddc:
- '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: '10030'
abstract:
- lang: eng
text: The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional
perturbation theory in order to obtain the complete phonon dispersion of the material.
The phonon density of states of the ferroelectric (paraelectric) phase shows two
(one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches
from the continuum of acoustic and lower optical phonon states. This result leads
to specific heat capacites in close agreement with experimental measurements in
the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point
renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence
on the phonon wave vectors, especially near Γ. Integrated over all phonon modes,
our results indicate a vibrational correction of the electronic band gap of 0.41 eV
at 0 K, which is in excellent agreement with the extrapolated temperature-dependent
measurements.
article_number: '385402'
article_type: original
author:
- first_name: Michael
full_name: Friedrich, Michael
last_name: Friedrich
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion
and zero-point renormalization of LiNbO3 from density-functional perturbation
theory. Journal of Physics: Condensed Matter. 2015;27(38). doi:10.1088/0953-8984/27/38/385402'
apa: 'Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., & Schindlmayr, A.
(2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory. Journal of Physics: Condensed Matter, 27(38),
Article 385402. https://doi.org/10.1088/0953-8984/27/38/385402'
bibtex: '@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon
dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation
theory}, volume={27}, DOI={10.1088/0953-8984/27/38/385402},
number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and
Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }'
chicago: 'Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and
Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3
from Density-Functional Perturbation Theory.” Journal of Physics: Condensed
Matter 27, no. 38 (2015). https://doi.org/10.1088/0953-8984/27/38/385402.'
ieee: 'M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon
dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation
theory,” Journal of Physics: Condensed Matter, vol. 27, no. 38, Art. no.
385402, 2015, doi: 10.1088/0953-8984/27/38/385402.'
mla: 'Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization
of LiNbO3 from Density-Functional Perturbation Theory.” Journal of Physics:
Condensed Matter, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:10.1088/0953-8984/27/38/385402.'
short: 'M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal
of Physics: Condensed Matter 27 (2015).'
date_created: 2019-05-29T08:41:18Z
date_updated: 2025-12-05T10:00:42Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1088/0953-8984/27/38/385402
external_id:
isi:
- '000362549700004'
pmid:
- '26337951'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:24:23Z
date_updated: 2020-08-30T14:46:56Z
description: © 2015 IOP Publishing Ltd
file_id: '18578'
file_name: Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf
file_size: 1793430
relation: main_file
title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory
file_date_updated: 2020-08-30T14:46:56Z
has_accepted_license: '1'
intvolume: ' 27'
isi: '1'
issue: '38'
language:
- iso: eng
pmid: '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: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
perturbation theory
type: journal_article
user_id: '16199'
volume: 27
year: '2015'
...
---
_id: '18470'
abstract:
- lang: eng
text: Using ab initio computational methods, we study the structural and electronic
properties of strained silicon, which has emerged as a promising technology to
improve the performance of silicon-based metal-oxide-semiconductor field-effect
transistors. In particular, higher electron mobilities are observed in n-doped
samples with monoclinic strain along the [110] direction, and experimental evidence
relates this to changes in the effective mass as well as the scattering rates.
To assess the relative importance of these two factors, we combine density-functional
theory in the local-density approximation with the GW approximation for the electronic
self-energy and investigate the effect of uniaxial and biaxial strains along the
[110] direction on the structural and electronic properties of Si. Longitudinal
and transverse components of the electron effective mass as a function of the
strain are derived from fits to the quasiparticle band structure and a diagonalization
of the full effective-mass tensor. The changes in the effective masses and the
energy splitting of the conduction-band valleys for uniaxial and biaxial strains
as well as their impact on the electron mobility are analyzed. The self-energy
corrections within GW lead to band gaps in excellent agreement with experimental
measurements and slightly larger effective masses than in the local-density approximation.
article_number: '453125'
article_type: original
author:
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Bouhassoune M, Schindlmayr A. Ab initio study of strain effects on the quasiparticle
bands and effective masses in silicon. Advances in Condensed Matter Physics.
2015;2015. doi:10.1155/2015/453125
apa: Bouhassoune, M., & Schindlmayr, A. (2015). Ab initio study of strain effects
on the quasiparticle bands and effective masses in silicon. Advances in Condensed
Matter Physics, 2015, Article 453125. https://doi.org/10.1155/2015/453125
bibtex: '@article{Bouhassoune_Schindlmayr_2015, title={Ab initio study of strain
effects on the quasiparticle bands and effective masses in silicon}, volume={2015},
DOI={10.1155/2015/453125}, number={453125},
journal={Advances in Condensed Matter Physics}, publisher={Hindawi}, author={Bouhassoune,
Mohammed and Schindlmayr, Arno}, year={2015} }'
chicago: Bouhassoune, Mohammed, and Arno Schindlmayr. “Ab Initio Study of Strain
Effects on the Quasiparticle Bands and Effective Masses in Silicon.” Advances
in Condensed Matter Physics 2015 (2015). https://doi.org/10.1155/2015/453125.
ieee: 'M. Bouhassoune and A. Schindlmayr, “Ab initio study of strain effects on
the quasiparticle bands and effective masses in silicon,” Advances in Condensed
Matter Physics, vol. 2015, Art. no. 453125, 2015, doi: 10.1155/2015/453125.'
mla: Bouhassoune, Mohammed, and Arno Schindlmayr. “Ab Initio Study of Strain Effects
on the Quasiparticle Bands and Effective Masses in Silicon.” Advances in Condensed
Matter Physics, vol. 2015, 453125, Hindawi, 2015, doi:10.1155/2015/453125.
short: M. Bouhassoune, A. Schindlmayr, Advances in Condensed Matter Physics 2015
(2015).
date_created: 2020-08-27T20:45:37Z
date_updated: 2025-12-16T11:08:01Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1155/2015/453125
external_id:
isi:
- '000350656500001'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T09:42:44Z
date_updated: 2020-08-30T14:45:29Z
description: Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)
file_id: '18540'
file_name: 453125.pdf
file_size: 560248
relation: main_file
title: Ab initio study of strain effects on the quasiparticle bands and effective
masses in silicon
file_date_updated: 2020-08-30T14:45:29Z
has_accepted_license: '1'
intvolume: ' 2015'
isi: '1'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/3.0/
oa: '1'
publication: Advances in Condensed Matter Physics
publication_identifier:
eissn:
- 1687-8124
issn:
- 1687-8108
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Ab initio study of strain effects on the quasiparticle bands and effective
masses in silicon
type: journal_article
user_id: '16199'
volume: 2015
year: '2015'
...
---
_id: '18471'
abstract:
- lang: eng
text: Collective spin excitations form a fundamental class of excitations in magnetic
materials. As their energy reaches down to only a few meV, they are present at
all temperatures and substantially influence the properties of magnetic systems.
To study the spin excitations in solids from first principles, we have developed
a computational scheme based on many-body perturbation theory within the full-potential
linearized augmented plane-wave (FLAPW) method. The main quantity of interest
is the dynamical transverse spin susceptibility or magnetic response function,
from which magnetic excitations, including single-particle spin-flip Stoner excitations
and collective spin-wave modes as well as their lifetimes, can be obtained. In
order to describe spin waves we include appropriate vertex corrections in the
form of a multiple-scattering T matrix, which describes the coupling of electrons
and holes with different spins. The electron–hole interaction incorporates the
screening of the many-body system within the random-phase approximation. To reduce
the numerical cost in evaluating the four-point T matrix, we exploit a transformation
to maximally localized Wannier functions that takes advantage of the short spatial
range of electronic correlation in the partially filled d or f orbitals of magnetic
materials. The theory and the implementation are discussed in detail. In particular,
we show how the magnetic response function can be evaluated for arbitrary k points.
This enables the calculation of smooth dispersion curves, allowing one to study
fine details in the k dependence of the spin-wave spectra. We also demonstrate
how spatial and time-reversal symmetry can be exploited to accelerate substantially
the computation of the four-point quantities. As an illustration, we present spin-wave
spectra and dispersions for the elementary ferromagnet bcc Fe, B2-type tetragonal
FeCo, and CrO2 calculated with our scheme. The results are in good agreement with
available experimental data.
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Mathias
full_name: Müller, Mathias
last_name: Müller
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: 'Friedrich C, Şaşıoğlu E, Müller M, Schindlmayr A, Blügel S. Spin excitations
in solids from many-body perturbation theory. In: Di Valentin C, Botti S, Cococcioni
M, eds. First Principles Approaches to Spectroscopic Properties of Complex
Materials. Vol 347. Topics in Current Chemistry. Springer; 2014:259-301.
doi:10.1007/128_2013_518'
apa: Friedrich, C., Şaşıoğlu, E., Müller, M., Schindlmayr, A., & Blügel, S.
(2014). Spin excitations in solids from many-body perturbation theory. In C. Di
Valentin, S. Botti, & M. Cococcioni (Eds.), First Principles Approaches
to Spectroscopic Properties of Complex Materials (Vol. 347, pp. 259–301).
Springer. https://doi.org/10.1007/128_2013_518
bibtex: '@inbook{Friedrich_Şaşıoğlu_Müller_Schindlmayr_Blügel_2014, place={Berlin,
Heidelberg}, series={ Topics in Current Chemistry}, title={Spin excitations in
solids from many-body perturbation theory}, volume={347}, DOI={10.1007/128_2013_518},
booktitle={First Principles Approaches to Spectroscopic Properties of Complex
Materials}, publisher={Springer}, author={Friedrich, Christoph and Şaşıoğlu, Ersoy
and Müller, Mathias and Schindlmayr, Arno and Blügel, Stefan}, editor={Di Valentin,
Cristiana and Botti, Silvana and Cococcioni, Matteo}, year={2014}, pages={259–301},
collection={ Topics in Current Chemistry} }'
chicago: 'Friedrich, Christoph, Ersoy Şaşıoğlu, Mathias Müller, Arno Schindlmayr,
and Stefan Blügel. “Spin Excitations in Solids from Many-Body Perturbation Theory.”
In First Principles Approaches to Spectroscopic Properties of Complex Materials,
edited by Cristiana Di Valentin, Silvana Botti, and Matteo Cococcioni, 347:259–301. Topics
in Current Chemistry. Berlin, Heidelberg: Springer, 2014. https://doi.org/10.1007/128_2013_518.'
ieee: 'C. Friedrich, E. Şaşıoğlu, M. Müller, A. Schindlmayr, and S. Blügel, “Spin
excitations in solids from many-body perturbation theory,” in First Principles
Approaches to Spectroscopic Properties of Complex Materials, vol. 347, C.
Di Valentin, S. Botti, and M. Cococcioni, Eds. Berlin, Heidelberg: Springer, 2014,
pp. 259–301.'
mla: Friedrich, Christoph, et al. “Spin Excitations in Solids from Many-Body Perturbation
Theory.” First Principles Approaches to Spectroscopic Properties of Complex
Materials, edited by Cristiana Di Valentin et al., vol. 347, Springer, 2014,
pp. 259–301, doi:10.1007/128_2013_518.
short: 'C. Friedrich, E. Şaşıoğlu, M. Müller, A. Schindlmayr, S. Blügel, in: C.
Di Valentin, S. Botti, M. Cococcioni (Eds.), First Principles Approaches to Spectroscopic
Properties of Complex Materials, Springer, Berlin, Heidelberg, 2014, pp. 259–301.'
date_created: 2020-08-27T21:00:45Z
date_updated: 2025-12-16T08:06:12Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '230'
doi: 10.1007/128_2013_518
editor:
- first_name: Cristiana
full_name: Di Valentin, Cristiana
last_name: Di Valentin
- first_name: Silvana
full_name: Botti, Silvana
last_name: Botti
- first_name: Matteo
full_name: Cococcioni, Matteo
last_name: Cococcioni
external_id:
isi:
- '000356811000008'
pmid:
- '24577607'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:19:57Z
date_updated: 2020-08-30T14:48:45Z
description: © 2014 Springer-Verlag, Berlin, Heidelberg
file_id: '18584'
file_name: Friedrich2014_Chapter_SpinExcitationsInSolidsFromMan.pdf
file_size: 1061365
relation: main_file
title: Spin excitations in solids from many-body perturbation theory
file_date_updated: 2020-08-30T14:48:45Z
has_accepted_license: '1'
intvolume: ' 347'
isi: '1'
language:
- iso: eng
page: 259-301
place: Berlin, Heidelberg
pmid: '1'
publication: First Principles Approaches to Spectroscopic Properties of Complex Materials
publication_identifier:
eisbn:
- 978-3-642-55068-3
eissn:
- 1436-5049
isbn:
- 978-3-642-55067-6
issn:
- 0340-1022
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: ' Topics in Current Chemistry'
status: public
title: Spin excitations in solids from many-body perturbation theory
type: book_chapter
user_id: '16199'
volume: 347
year: '2014'
...
---
_id: '18472'
abstract:
- lang: eng
text: Many-body perturbation theory is a well-established ab initio electronic-structure
method based on Green functions. Although computationally more demanding than
density functional theory, it has the distinct advantage that the exact expressions
for all relevant observables, including the ground-state total energy, in terms
of the Green function are known explicitly. The most important application, however,
lies in the calculation of excited states, whose energies correspond directly
to the poles of the Green function in the complex frequency plane. The accuracy
of results obtained within this framework is only limited by the choice of the
exchange-correlation self-energy, which must still be approximated in actual implementations.
In this respect, the GW approximation has proved highly successful for systems
governed by the Coulomb interaction. It yields band structures of solids, including
the band gaps of semiconductors, as well as atomic and molecular ionization energies
in very good quantitative agreement with experimental photoemission data.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Schindlmayr A. The GW approximation for the electronic self-energy. In: Bach
V, Delle Site L, eds. Many-Electron Approaches in Physics, Chemistry and Mathematics.
Vol 29. Mathematical Physics Studies. Springer; 2014:343-357. doi:10.1007/978-3-319-06379-9_19'
apa: Schindlmayr, A. (2014). The GW approximation for the electronic self-energy.
In V. Bach & L. Delle Site (Eds.), Many-Electron Approaches in Physics,
Chemistry and Mathematics (Vol. 29, pp. 343–357). Springer. https://doi.org/10.1007/978-3-319-06379-9_19
bibtex: '@inbook{Schindlmayr_2014, place={Cham}, series={ Mathematical Physics Studies},
title={The GW approximation for the electronic self-energy}, volume={29}, DOI={10.1007/978-3-319-06379-9_19},
booktitle={Many-Electron Approaches in Physics, Chemistry and Mathematics}, publisher={Springer},
author={Schindlmayr, Arno}, editor={Bach, Volker and Delle Site, Luigi}, year={2014},
pages={343–357}, collection={ Mathematical Physics Studies} }'
chicago: 'Schindlmayr, Arno. “The GW Approximation for the Electronic Self-Energy.”
In Many-Electron Approaches in Physics, Chemistry and Mathematics, edited
by Volker Bach and Luigi Delle Site, 29:343–57. Mathematical Physics Studies.
Cham: Springer, 2014. https://doi.org/10.1007/978-3-319-06379-9_19.'
ieee: 'A. Schindlmayr, “The GW approximation for the electronic self-energy,” in
Many-Electron Approaches in Physics, Chemistry and Mathematics, vol. 29,
V. Bach and L. Delle Site, Eds. Cham: Springer, 2014, pp. 343–357.'
mla: Schindlmayr, Arno. “The GW Approximation for the Electronic Self-Energy.” Many-Electron
Approaches in Physics, Chemistry and Mathematics, edited by Volker Bach and
Luigi Delle Site, vol. 29, Springer, 2014, pp. 343–57, doi:10.1007/978-3-319-06379-9_19.
short: 'A. Schindlmayr, in: V. Bach, L. Delle Site (Eds.), Many-Electron Approaches
in Physics, Chemistry and Mathematics, Springer, Cham, 2014, pp. 343–357.'
date_created: 2020-08-27T21:11:43Z
date_updated: 2025-12-16T08:05:25Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1007/978-3-319-06379-9_19
editor:
- first_name: Volker
full_name: Bach, Volker
last_name: Bach
- first_name: Luigi
full_name: Delle Site, Luigi
last_name: Delle Site
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:25:10Z
date_updated: 2020-08-30T14:50:18Z
description: © 2014 Springer International Publishing, Switzerland
file_id: '18585'
file_name: Schindlmayr2014_Chapter_TheGWApproximationForTheElectr.pdf
file_size: 309579
relation: main_file
title: The GW approximation for the electronic self-energy
file_date_updated: 2020-08-30T14:50:18Z
has_accepted_license: '1'
intvolume: ' 29'
language:
- iso: eng
page: 343-357
place: Cham
publication: Many-Electron Approaches in Physics, Chemistry and Mathematics
publication_identifier:
eisbn:
- 978-3-319-06379-9
eissn:
- 2352-3905
isbn:
- 978-3-319-06378-2
issn:
- 0921-3767
publication_status: published
publisher: Springer
quality_controlled: '1'
series_title: ' Mathematical Physics Studies'
status: public
title: The GW approximation for the electronic self-energy
type: book_chapter
user_id: '16199'
volume: 29
year: '2014'
...
---
_id: '18473'
abstract:
- lang: eng
text: We investigate the band dispersion and related electronic properties of picene
single crystals within the GW approximation for the electronic self-energy. The
width of the upper highest occupied molecular orbital (HOMOu) band along the Γ–Y
direction, corresponding to the b crystal axis in real space along which the molecules
are stacked, is determined to be 0.60 eV and thus 0.11 eV larger than the value
obtained from density-functional theory. As in our recent study of rubrene using
the same methodology [S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev.
B 88, 115438 (2013)], this increase in the bandwidth is due to the strong variation
of the GW self-energy correction across the Brillouin zone, which in turn reflects
the increasing hybridization of the HOMOu states of neighboring picene molecules
from Γ to Y. In contrast, the width of the lower HOMO (HOMOl) band along Γ–Y remains
almost unchanged, consistent with the fact that the HOMOl(Γ) and HOMOl(Y) states
exhibit the same degree of hybridization, so that the nodal structure of the wave
functions and the matrix elements of the self-energy correction are very similar.
article_number: 05FY02
article_type: original
author:
- first_name: Susumu
full_name: Yanagisawa, Susumu
last_name: Yanagisawa
- first_name: Yoshitada
full_name: Morikawa, Yoshitada
last_name: Morikawa
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Yanagisawa S, Morikawa Y, Schindlmayr A. Theoretical investigation of the band
structure of picene single crystals within the GW approximation. Japanese Journal
of Applied Physics. 2014;53(5S1). doi:10.7567/jjap.53.05fy02
apa: Yanagisawa, S., Morikawa, Y., & Schindlmayr, A. (2014). Theoretical investigation
of the band structure of picene single crystals within the GW approximation. Japanese
Journal of Applied Physics, 53(5S1), Article 05FY02. https://doi.org/10.7567/jjap.53.05fy02
bibtex: '@article{Yanagisawa_Morikawa_Schindlmayr_2014, title={Theoretical investigation
of the band structure of picene single crystals within the GW approximation},
volume={53}, DOI={10.7567/jjap.53.05fy02},
number={5S105FY02}, journal={Japanese Journal of Applied Physics}, publisher={IOP
Publishing and The Japan Society of Applied Physics}, author={Yanagisawa, Susumu
and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2014} }'
chicago: Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “Theoretical
Investigation of the Band Structure of Picene Single Crystals within the GW Approximation.”
Japanese Journal of Applied Physics 53, no. 5S1 (2014). https://doi.org/10.7567/jjap.53.05fy02.
ieee: 'S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “Theoretical investigation
of the band structure of picene single crystals within the GW approximation,”
Japanese Journal of Applied Physics, vol. 53, no. 5S1, Art. no. 05FY02,
2014, doi: 10.7567/jjap.53.05fy02.'
mla: Yanagisawa, Susumu, et al. “Theoretical Investigation of the Band Structure
of Picene Single Crystals within the GW Approximation.” Japanese Journal of
Applied Physics, vol. 53, no. 5S1, 05FY02, IOP Publishing and The Japan Society
of Applied Physics, 2014, doi:10.7567/jjap.53.05fy02.
short: S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Japanese Journal of Applied Physics
53 (2014).
date_created: 2020-08-27T21:21:24Z
date_updated: 2025-12-16T08:04:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.7567/jjap.53.05fy02
external_id:
isi:
- '000338316200158'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:28:20Z
date_updated: 2020-08-30T14:52:27Z
description: © 2014 The Japan Society of Applied Physics
file_id: '18579'
file_name: Yanagisawa_2014_Jpn._J._Appl._Phys._53_05FY02.pdf
file_size: 588607
relation: main_file
title: Theoretical investigation of the band structure of picene single crystals
within the GW approximation
file_date_updated: 2020-08-30T14:52:27Z
has_accepted_license: '1'
intvolume: ' 53'
isi: '1'
issue: 5S1
language:
- iso: eng
publication: Japanese Journal of Applied Physics
publication_identifier:
eissn:
- 1347-4065
issn:
- 0021-4922
publication_status: published
publisher: IOP Publishing and The Japan Society of Applied Physics
quality_controlled: '1'
status: public
title: Theoretical investigation of the band structure of picene single crystals within
the GW approximation
type: journal_article
user_id: '16199'
volume: 53
year: '2014'
...
---
_id: '18474'
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Schindlmayr A. Many-body perturbation theory: The GW approximation.
In: Blügel S, Helbig N, Meden V, Wortmann D, eds. Computing Solids: Models,
Ab Initio Methods and Supercomputing. Vol 74. Key Technologies. Forschungszentrum
Jülich; 2014:A4.1-A4.21.'
apa: 'Friedrich, C., & Schindlmayr, A. (2014). Many-body perturbation theory:
The GW approximation. In S. Blügel, N. Helbig, V. Meden, & D. Wortmann (Eds.),
Computing Solids: Models, ab initio Methods and Supercomputing (Vol. 74,
p. A4.1-A4.21). Forschungszentrum Jülich.'
bibtex: '@inbook{Friedrich_Schindlmayr_2014, place={Jülich}, series={Key Technologies},
title={Many-body perturbation theory: The GW approximation}, volume={74}, booktitle={Computing
Solids: Models, ab initio Methods and Supercomputing}, publisher={Forschungszentrum
Jülich}, author={Friedrich, Christoph and Schindlmayr, Arno}, editor={Blügel,
Stefan and Helbig, Nicole and Meden, Volker and Wortmann, Daniel}, year={2014},
pages={A4.1-A4.21}, collection={Key Technologies} }'
chicago: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” In Computing Solids: Models, Ab Initio Methods and Supercomputing,
edited by Stefan Blügel, Nicole Helbig, Volker Meden, and Daniel Wortmann, 74:A4.1-A4.21.
Key Technologies. Jülich: Forschungszentrum Jülich, 2014.'
ieee: 'C. Friedrich and A. Schindlmayr, “Many-body perturbation theory: The GW approximation,”
in Computing Solids: Models, ab initio Methods and Supercomputing, vol.
74, S. Blügel, N. Helbig, V. Meden, and D. Wortmann, Eds. Jülich: Forschungszentrum
Jülich, 2014, p. A4.1-A4.21.'
mla: 'Friedrich, Christoph, and Arno Schindlmayr. “Many-Body Perturbation Theory:
The GW Approximation.” Computing Solids: Models, Ab Initio Methods and Supercomputing,
edited by Stefan Blügel et al., vol. 74, Forschungszentrum Jülich, 2014, p. A4.1-A4.21.'
short: 'C. Friedrich, A. Schindlmayr, in: S. Blügel, N. Helbig, V. Meden, D. Wortmann
(Eds.), Computing Solids: Models, Ab Initio Methods and Supercomputing, Forschungszentrum
Jülich, Jülich, 2014, p. A4.1-A4.21.'
conference:
end_date: 2014-03-21
location: Jülich
name: 45th Spring School of the Institute of Solid State Research
start_date: 2014-03-10
date_created: 2020-08-27T21:40:39Z
date_updated: 2025-12-16T08:07:31Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
editor:
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Nicole
full_name: Helbig, Nicole
last_name: Helbig
- first_name: Volker
full_name: Meden, Volker
last_name: Meden
- first_name: Daniel
full_name: Wortmann, Daniel
last_name: Wortmann
file:
- access_level: request
content_type: application/pdf
creator: schindlm
date_created: 2020-10-05T10:57:49Z
date_updated: 2022-01-06T06:53:34Z
description: © 2014 Forschungszentrum Jülich
file_id: '19876'
file_name: A4-Friedrich.pdf
file_size: 718521
relation: main_file
title: 'Many-body perturbation theory: The GW approximation'
file_date_updated: 2022-01-06T06:53:34Z
has_accepted_license: '1'
intvolume: ' 74'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: http://hdl.handle.net/2128/8540
oa: '1'
page: A4.1-A4.21
place: Jülich
publication: 'Computing Solids: Models, ab initio Methods and Supercomputing'
publication_identifier:
isbn:
- 978-3-89336-912-6
issn:
- 1866-1807
publication_status: published
publisher: Forschungszentrum Jülich
series_title: Key Technologies
status: public
title: 'Many-body perturbation theory: The GW approximation'
type: book_chapter
user_id: '16199'
volume: 74
year: '2014'
...
---
_id: '13525'
abstract:
- lang: eng
text: The frequency-dependent dielectric function and the second-order polarizability
tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations
are based on the electronic structure obtained from density-functional theory.
The subsequent application of the GW approximation to account for quasiparticle
effects and the solution of the Bethe-Salpeter equation for the stoichiometric
material yield a dielectric function that slightly overestimates the absorption
onset and the oscillator strength in comparison with experimental measurements.
Calculations at the level of the independent-particle approximation indicate that
these deficiencies are, at least, partially related to the neglect of intrinsic
defects typical for the congruent material. The second-order polarizability calculated
within the independent-particle approximation predicts strong nonlinear coefficients
for photon energies above 1.5 eV. The comparison with measured data suggests that
the inclusion of self-energy effects in the nonlinear optical response leads to
a better agreement with experiments. The intrinsic defects of congruent samples
reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components,
further improving the agreement between experiments and theory.
article_number: '195208'
article_type: original
author:
- first_name: Arthur
full_name: Riefer, Arthur
last_name: Riefer
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric
and congruent lithium niobate from first-principles calculations. Physical
Review B. 2013;87(19). doi:10.1103/PhysRevB.87.195208
apa: Riefer, A., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2013). Optical
response of stoichiometric and congruent lithium niobate from first-principles
calculations. Physical Review B, 87(19), Article 195208. https://doi.org/10.1103/PhysRevB.87.195208
bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations},
volume={87}, DOI={10.1103/PhysRevB.87.195208},
number={19195208}, journal={Physical Review B}, publisher={American Physical Society},
author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf
Gero}, year={2013} }'
chicago: Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt.
“Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles
Calculations.” Physical Review B 87, no. 19 (2013). https://doi.org/10.1103/PhysRevB.87.195208.
ieee: 'A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
of stoichiometric and congruent lithium niobate from first-principles calculations,”
Physical Review B, vol. 87, no. 19, Art. no. 195208, 2013, doi: 10.1103/PhysRevB.87.195208.'
mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
Niobate from First-Principles Calculations.” Physical Review B, vol. 87,
no. 19, 195208, American Physical Society, 2013, doi:10.1103/PhysRevB.87.195208.
short: A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).
date_created: 2019-09-30T14:11:18Z
date_updated: 2025-12-05T10:51:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/PhysRevB.87.195208
external_id:
isi:
- '000319391000002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:06:46Z
date_updated: 2020-08-30T14:53:40Z
description: © 2013 American Physical Society
file_id: '18478'
file_name: PhysRevB.87.195208.pdf
file_size: 791961
relation: main_file
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
file_date_updated: 2020-08-30T14:53:40Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '19'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Optical response of stoichiometric and congruent lithium niobate from first-principles
calculations
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...
---
_id: '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: '18476'
abstract:
- lang: eng
text: We investigate the band dispersion and relevant electronic properties of rubrene
single crystals within the GW approximation. Due to the self-energy correction,
the dispersion of the highest occupied molecular orbital (HOMO) band increases
by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the
generalized gradient approximation, and the effective hole mass consequently decreases.
The resulting value of 0.90 times the electron rest mass along the Γ-Y direction
in the Brillouin zone is closer to experimental measurements than that obtained
from density-functional theory. The enhanced bandwidth is explained in terms of
the intermolecular hybridization of the HOMO(Y) wave function along the stacking
direction of the molecules. Overall, our results support the bandlike interpretation
of charge-carrier transport in rubrene.
article_number: '115438'
article_type: original
author:
- first_name: Susumu
full_name: Yanagisawa, Susumu
last_name: Yanagisawa
- first_name: Yoshitada
full_name: Morikawa, Yoshitada
last_name: Morikawa
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Yanagisawa S, Morikawa Y, Schindlmayr A. HOMO band dispersion of crystalline
rubrene: Effects of self-energy corrections within the GW approximation. Physical
Review B. 2013;88(11). doi:10.1103/PhysRevB.88.115438'
apa: 'Yanagisawa, S., Morikawa, Y., & Schindlmayr, A. (2013). HOMO band dispersion
of crystalline rubrene: Effects of self-energy corrections within the GW approximation.
Physical Review B, 88(11), Article 115438. https://doi.org/10.1103/PhysRevB.88.115438'
bibtex: '@article{Yanagisawa_Morikawa_Schindlmayr_2013, title={HOMO band dispersion
of crystalline rubrene: Effects of self-energy corrections within the GW approximation},
volume={88}, DOI={10.1103/PhysRevB.88.115438},
number={11115438}, journal={Physical Review B}, publisher={American Physical Society},
author={Yanagisawa, Susumu and Morikawa, Yoshitada and Schindlmayr, Arno}, year={2013}
}'
chicago: 'Yanagisawa, Susumu, Yoshitada Morikawa, and Arno Schindlmayr. “HOMO Band
Dispersion of Crystalline Rubrene: Effects of Self-Energy Corrections within the
GW Approximation.” Physical Review B 88, no. 11 (2013). https://doi.org/10.1103/PhysRevB.88.115438.'
ieee: 'S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, “HOMO band dispersion of
crystalline rubrene: Effects of self-energy corrections within the GW approximation,”
Physical Review B, vol. 88, no. 11, Art. no. 115438, 2013, doi: 10.1103/PhysRevB.88.115438.'
mla: 'Yanagisawa, Susumu, et al. “HOMO Band Dispersion of Crystalline Rubrene: Effects
of Self-Energy Corrections within the GW Approximation.” Physical Review B,
vol. 88, no. 11, 115438, American Physical Society, 2013, doi:10.1103/PhysRevB.88.115438.'
short: S. Yanagisawa, Y. Morikawa, A. Schindlmayr, Physical Review B 88 (2013).
date_created: 2020-08-27T21:59:44Z
date_updated: 2025-12-16T08:08:02Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.88.115438
external_id:
isi:
- '000325175600010'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-27T22:01:50Z
date_updated: 2020-08-30T14:58:43Z
description: © 2013 American Physical Society
file_id: '18477'
file_name: PhysRevB.88.115438.pdf
file_size: 4438475
relation: main_file
title: 'HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections
within the GW approximation'
file_date_updated: 2020-08-30T14:58:43Z
has_accepted_license: '1'
intvolume: ' 88'
isi: '1'
issue: '11'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: 'HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections
within the GW approximation'
type: journal_article
user_id: '16199'
volume: 88
year: '2013'
...
---
_id: '18479'
abstract:
- lang: eng
text: The GW approximation for the electronic self-energy is an important tool for
the quantitative prediction of excited states in solids, but its mathematical
exploration is hampered by the fact that it must, in general, be evaluated numerically
even for very simple systems. In this paper I describe a nontrivial model consisting
of two electrons on the surface of a sphere, interacting with the normal long-range
Coulomb potential, and show that the GW self-energy, in the absence of self-consistency,
can in fact be derived completely analytically in this case. The resulting expression
is subsequently used to analyze the convergence of the energy gap between the
highest occupied and the lowest unoccupied quasiparticle orbital with respect
to the total number of states included in the spectral summations. The asymptotic
formula for the truncation error obtained in this way, whose dominant contribution
is proportional to the cutoff energy to the power −3/2, may be adapted to extrapolate
energy gaps in other systems.
article_number: '075104'
article_type: original
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Schindlmayr A. Analytic evaluation of the electronic self-energy in the GW
approximation for two electrons on a sphere. Physical Review B. 2013;87(7).
doi:10.1103/PhysRevB.87.075104
apa: Schindlmayr, A. (2013). Analytic evaluation of the electronic self-energy in
the GW approximation for two electrons on a sphere. Physical Review B,
87(7), Article 075104. https://doi.org/10.1103/PhysRevB.87.075104
bibtex: '@article{Schindlmayr_2013, title={Analytic evaluation of the electronic
self-energy in the GW approximation for two electrons on a sphere}, volume={87},
DOI={10.1103/PhysRevB.87.075104},
number={7075104}, journal={Physical Review B}, publisher={American Physical Society},
author={Schindlmayr, Arno}, year={2013} }'
chicago: Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in
the GW Approximation for Two Electrons on a Sphere.” Physical Review B
87, no. 7 (2013). https://doi.org/10.1103/PhysRevB.87.075104.
ieee: 'A. Schindlmayr, “Analytic evaluation of the electronic self-energy in the
GW approximation for two electrons on a sphere,” Physical Review B, vol.
87, no. 7, Art. no. 075104, 2013, doi: 10.1103/PhysRevB.87.075104.'
mla: Schindlmayr, Arno. “Analytic Evaluation of the Electronic Self-Energy in the
GW Approximation for Two Electrons on a Sphere.” Physical Review B, vol.
87, no. 7, 075104, American Physical Society, 2013, doi:10.1103/PhysRevB.87.075104.
short: A. Schindlmayr, Physical Review B 87 (2013).
date_created: 2020-08-27T22:09:04Z
date_updated: 2025-12-16T11:08:31Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.87.075104
external_id:
arxiv:
- '1302.6368'
isi:
- '000314682500002'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T10:01:56Z
date_updated: 2020-08-30T14:54:49Z
description: © 2013 American Physical Society
file_id: '18541'
file_name: PhysRevB.87.075104.pdf
file_size: 229196
relation: main_file
title: Analytic evaluation of the electronic self-energy in the GW approximation
for two electrons on a sphere
file_date_updated: 2020-08-30T14:54:49Z
has_accepted_license: '1'
intvolume: ' 87'
isi: '1'
issue: '7'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Analytic evaluation of the electronic self-energy in the GW approximation for
two electrons on a sphere
type: journal_article
user_id: '16199'
volume: 87
year: '2013'
...
---
_id: '18542'
abstract:
- lang: eng
text: 'We present recent advances in numerical implementations of hybrid functionals
and the GW approximation within the full-potential linearized augmented-plane-wave
(FLAPW) method. The former is an approximation for the exchange–correlation contribution
to the total energy functional in density-functional theory, and the latter is
an approximation for the electronic self-energy in the framework of many-body
perturbation theory. All implementations employ the mixed product basis, which
has evolved into a versatile basis for the products of wave functions, describing
the incoming and outgoing states of an electron that is scattered by interacting
with another electron. It can thus be used for representing the nonlocal potential
in hybrid functionals as well as the screened interaction and related quantities
in GW calculations. In particular, the six-dimensional space integrals of the
Hamiltonian exchange matrix elements (and exchange self-energy) decompose into
sums over vector–matrix–vector products, which can be evaluated easily. The correlation
part of the GW self-energy, which contains a time or frequency dependence, is
calculated on the imaginary frequency axis with a subsequent analytic continuation
to the real axis or, alternatively, by a direct frequency convolution of the Green
function G and the dynamically screened Coulomb interaction W along a contour
integration path that avoids the poles of the Green function. Hybrid-functional
and GW calculations are notoriously computationally expensive. We present a number
of tricks that reduce the computational cost considerably, including the use of
spatial and time-reversal symmetries, modifications of the mixed product basis
with the aim to optimize it for the correlation self-energy and another modification
that makes the Coulomb matrix sparse, analytic expansions of the interaction potentials
around the point of divergence at k=0, and a nested density and density-matrix
convergence scheme for hybrid-functional calculations. We show CPU timings for
prototype semiconductors and illustrative results for GdN and ZnO. '
article_number: '293201'
article_type: review
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Markus
full_name: Betzinger, Markus
last_name: Betzinger
- first_name: Martin
full_name: Schlipf, Martin
last_name: Schlipf
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: 'Friedrich C, Betzinger M, Schlipf M, Blügel S, Schindlmayr A. Hybrid functionals
and GW approximation in the FLAPW method. Journal of Physics: Condensed Matter.
2012;24(29). doi:10.1088/0953-8984/24/29/293201'
apa: 'Friedrich, C., Betzinger, M., Schlipf, M., Blügel, S., & Schindlmayr,
A. (2012). Hybrid functionals and GW approximation in the FLAPW method. Journal
of Physics: Condensed Matter, 24(29), Article 293201. https://doi.org/10.1088/0953-8984/24/29/293201'
bibtex: '@article{Friedrich_Betzinger_Schlipf_Blügel_Schindlmayr_2012, title={Hybrid
functionals and GW approximation in the FLAPW method}, volume={24}, DOI={10.1088/0953-8984/24/29/293201},
number={29293201}, journal={Journal of Physics: Condensed Matter}, publisher={IOP
Publishing}, author={Friedrich, Christoph and Betzinger, Markus and Schlipf, Martin
and Blügel, Stefan and Schindlmayr, Arno}, year={2012} }'
chicago: 'Friedrich, Christoph, Markus Betzinger, Martin Schlipf, Stefan Blügel,
and Arno Schindlmayr. “Hybrid Functionals and GW Approximation in the FLAPW Method.”
Journal of Physics: Condensed Matter 24, no. 29 (2012). https://doi.org/10.1088/0953-8984/24/29/293201.'
ieee: 'C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, and A. Schindlmayr, “Hybrid
functionals and GW approximation in the FLAPW method,” Journal of Physics:
Condensed Matter, vol. 24, no. 29, Art. no. 293201, 2012, doi: 10.1088/0953-8984/24/29/293201.'
mla: 'Friedrich, Christoph, et al. “Hybrid Functionals and GW Approximation in the
FLAPW Method.” Journal of Physics: Condensed Matter, vol. 24, no. 29, 293201,
IOP Publishing, 2012, doi:10.1088/0953-8984/24/29/293201.'
short: 'C. Friedrich, M. Betzinger, M. Schlipf, S. Blügel, A. Schindlmayr, Journal
of Physics: Condensed Matter 24 (2012).'
date_created: 2020-08-28T10:14:44Z
date_updated: 2025-12-16T08:09:33Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1088/0953-8984/24/29/293201
external_id:
isi:
- '000306270700001'
pmid:
- '22773268'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:30:29Z
date_updated: 2020-08-30T15:00:14Z
description: © 2012 IOP Publishing Ltd
file_id: '18580'
file_name: Friedrich_2012_J._Phys. _Condens._Matter_24_293201.pdf
file_size: 1059896
relation: main_file
title: Hybrid functionals and GW approximation in the FLAPW method
file_date_updated: 2020-08-30T15:00:14Z
has_accepted_license: '1'
intvolume: ' 24'
isi: '1'
issue: '29'
language:
- iso: eng
pmid: '1'
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
eissn:
- 1361-648X
issn:
- 0953-8984
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
status: public
title: Hybrid functionals and GW approximation in the FLAPW method
type: journal_article
user_id: '16199'
volume: 24
year: '2012'
...
---
_id: '4048'
abstract:
- lang: eng
text: We present an ab-initio method for calculating nonlinear and nonlocal optical
effects in metallic slabs with sub-wavelength thickness. We find a strong localization
of the second-harmonic current at the metal-vacuum interface.
article_number: JTuI59
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. Theoretical approach to the ultrafast
nonlinear optical response of metal slabs. In: CLEO:2011 - Laser Applications
to Photonic Applications\t. OSA Technical Digest. Optical Society of America;
2011. doi:10.1364/CLEO_AT.2011.JTuI59"
apa: "Wand, M., Schindlmayr, A., Meier, T., & Förstner, J. (2011). Theoretical
approach to the ultrafast nonlinear optical response of metal slabs. CLEO:2011
- Laser Applications to Photonic Applications\t, Article JTuI59. Conference
on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States. https://doi.org/10.1364/CLEO_AT.2011.JTuI59"
bibtex: "@inproceedings{Wand_Schindlmayr_Meier_Förstner_2011, series={OSA Technical
Digest}, title={Theoretical approach to the ultrafast nonlinear optical response
of metal slabs}, DOI={10.1364/CLEO_AT.2011.JTuI59},
number={JTuI59}, booktitle={CLEO:2011 - Laser Applications to Photonic Applications\t},
publisher={Optical Society of America}, author={Wand, Mathias and Schindlmayr,
Arno and Meier, Torsten and Förstner, Jens}, year={2011}, collection={OSA Technical
Digest} }"
chicago: "Wand, Mathias, Arno Schindlmayr, Torsten Meier, and Jens Förstner. “Theoretical
Approach to the Ultrafast Nonlinear Optical Response of Metal Slabs.” In CLEO:2011
- Laser Applications to Photonic Applications\t. OSA Technical Digest. Optical
Society of America, 2011. https://doi.org/10.1364/CLEO_AT.2011.JTuI59."
ieee: 'M. Wand, A. Schindlmayr, T. Meier, and J. Förstner, “Theoretical approach
to the ultrafast nonlinear optical response of metal slabs,” presented at the
Conference on Lasers and Electro-Optics 2011, Baltimore, Maryland, United States,
2011, doi: 10.1364/CLEO_AT.2011.JTuI59.'
mla: "Wand, Mathias, et al. “Theoretical Approach to the Ultrafast Nonlinear Optical
Response of Metal Slabs.” CLEO:2011 - Laser Applications to Photonic Applications\t,
JTuI59, Optical Society of America, 2011, doi:10.1364/CLEO_AT.2011.JTuI59."
short: "M. Wand, A. Schindlmayr, T. Meier, J. Förstner, in: CLEO:2011 - Laser Applications
to Photonic Applications\t, Optical Society of America, 2011."
conference:
end_date: 2011-05-06
location: Baltimore, Maryland, United States
name: Conference on Lasers and Electro-Optics 2011
start_date: 2011-05-01
date_created: 2018-08-22T10:35:41Z
date_updated: 2023-04-20T14:55:23Z
ddc:
- '530'
department:
- _id: '293'
- _id: '296'
- _id: '230'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1364/CLEO_AT.2011.JTuI59
external_id:
isi:
- '000295612403066'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T15:51:37Z
date_updated: 2020-08-30T15:02:29Z
description: © 2011 Optical Society of America
file_id: '18587'
file_name: 05951090.pdf
file_size: 135730
relation: main_file
title: Theoretical approach to the ultrafast nonlinear optical response of metal
slabs
file_date_updated: 2020-08-30T15:02:29Z
has_accepted_license: '1'
isi: '1'
keyword:
- tet_topic_shg
language:
- iso: eng
publication: "CLEO:2011 - Laser Applications to Photonic Applications\t"
publication_identifier:
eisbn:
- 978-1-55752-911-4
isbn:
- 978-1-4577-1223-4
issn:
- 2160-8989
publication_status: published
publisher: Optical Society of America
series_title: OSA Technical Digest
status: public
title: Theoretical approach to the ultrafast nonlinear optical response of metal slabs
type: conference
user_id: '16199'
year: '2011'
...
---
_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: '18558'
abstract:
- lang: eng
text: We present an implementation of the GW approximation for the electronic self-energy
within the full-potential linearized augmented-plane-wave (FLAPW) method. The
algorithm uses an all-electron mixed product basis for the representation of response
matrices and related quantities. This basis is derived from the FLAPW basis and
is exact for wave-function products. The correlation part of the self-energy is
calculated on the imaginary-frequency axis with a subsequent analytic continuation
to the real axis. As an alternative we can perform the frequency convolution of
the Green function G and the dynamically screened Coulomb interaction W explicitly
by a contour integration. The singularity of the bare and screened interaction
potentials gives rise to a numerically important self-energy contribution, which
we treat analytically to achieve good convergence with respect to the k-point
sampling. As numerical realizations of the GW approximation typically suffer from
the high computational expense required for the evaluation of the nonlocal and
frequency-dependent self-energy, we demonstrate how the algorithm can be made
very efficient by exploiting spatial and time-reversal symmetry as well as by
applying an optimization of the mixed product basis that retains only the numerically
important contributions of the electron-electron interaction. This optimization
step reduces the basis size without compromising the accuracy and accelerates
the code considerably. Furthermore, we demonstrate that one can employ an extrapolar
approximation for high-lying states to reduce the number of empty states that
must be taken into account explicitly in the construction of the polarization
function and the self-energy. We show convergence tests, CPU timings, and results
for prototype semiconductors and insulators as well as ferromagnetic nickel.
article_number: '125102'
article_type: original
author:
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Friedrich C, Blügel S, Schindlmayr A. Efficient implementation of the GW approximation
within the all-electron FLAPW method. Physical Review B. 2010;81(12). doi:10.1103/PhysRevB.81.125102
apa: Friedrich, C., Blügel, S., & Schindlmayr, A. (2010). Efficient implementation
of the GW approximation within the all-electron FLAPW method. Physical Review
B, 81(12), Article 125102. https://doi.org/10.1103/PhysRevB.81.125102
bibtex: '@article{Friedrich_Blügel_Schindlmayr_2010, title={Efficient implementation
of the GW approximation within the all-electron FLAPW method}, volume={81}, DOI={10.1103/PhysRevB.81.125102},
number={12125102}, journal={Physical Review B}, publisher={American Physical Society},
author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2010}
}'
chicago: Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Efficient Implementation
of the GW Approximation within the All-Electron FLAPW Method.” Physical Review
B 81, no. 12 (2010). https://doi.org/10.1103/PhysRevB.81.125102.
ieee: 'C. Friedrich, S. Blügel, and A. Schindlmayr, “Efficient implementation of
the GW approximation within the all-electron FLAPW method,” Physical Review
B, vol. 81, no. 12, Art. no. 125102, 2010, doi: 10.1103/PhysRevB.81.125102.'
mla: Friedrich, Christoph, et al. “Efficient Implementation of the GW Approximation
within the All-Electron FLAPW Method.” Physical Review B, vol. 81, no.
12, 125102, American Physical Society, 2010, doi:10.1103/PhysRevB.81.125102.
short: C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 81 (2010).
date_created: 2020-08-28T11:26:20Z
date_updated: 2023-04-20T14:57:10Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
doi: 10.1103/PhysRevB.81.125102
external_id:
arxiv:
- '1003.0316'
isi:
- '000276248900039'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:29:11Z
date_updated: 2020-08-30T15:06:54Z
description: © 2010 American Physical Society
file_id: '18559'
file_name: PhysRevB.81.125102.pdf
file_size: 330212
relation: main_file
title: Efficient implementation of the GW approximation within the all-electron
FLAPW method
file_date_updated: 2020-08-30T15:06:54Z
has_accepted_license: '1'
intvolume: ' 81'
isi: '1'
issue: '12'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
record:
- id: '22761'
relation: other
status: public
status: public
title: Efficient implementation of the GW approximation within the all-electron FLAPW
method
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...
---
_id: '13573'
abstract:
- lang: eng
text: Given the vast range of lithium niobate (LiNbO3) applications, the knowledge
about its electronic and optical properties is surprisingly limited. The direct
band gap of 3.7 eV for the ferroelectric phase – frequently cited in the literature
– is concluded from optical experiments. Recent theoretical investigations show
that the electronic band‐structure and optical properties are very sensitive to
quasiparticle and electron‐hole attraction effects, which were included using
the GW approximation for the electron self‐energy and the Bethe‐Salpeter equation
respectively, both based on a model screening function. The calculated fundamental
gap was found to be at least 1 eV larger than the experimental value. To resolve
this discrepancy we performed first‐principles GW calculations for lithium niobate
using the full‐potential linearized augmented plane‐wave (FLAPW) method. Thereby
we use the parameter‐free random phase approximation for a realistic description
of the nonlocal and energydependent screening. This leads to a band gap of about
4.7 (4.2) eV for ferro(para)‐electric lithium niobate.
article_type: original
author:
- first_name: Christian
full_name: Thierfelder, Christian
last_name: Thierfelder
- first_name: Simone
full_name: Sanna, Simone
last_name: Sanna
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Thierfelder C, Sanna S, Schindlmayr A, Schmidt WG. Do we know the band gap
of lithium niobate? Physica Status Solidi C. 2010;7(2):362-365. doi:10.1002/pssc.200982473
apa: Thierfelder, C., Sanna, S., Schindlmayr, A., & Schmidt, W. G. (2010). Do
we know the band gap of lithium niobate? Physica Status Solidi C, 7(2),
362–365. https://doi.org/10.1002/pssc.200982473
bibtex: '@article{Thierfelder_Sanna_Schindlmayr_Schmidt_2010, title={Do we know
the band gap of lithium niobate?}, volume={7}, DOI={10.1002/pssc.200982473},
number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Thierfelder,
Christian and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2010},
pages={362–365} }'
chicago: 'Thierfelder, Christian, Simone Sanna, Arno Schindlmayr, and Wolf Gero
Schmidt. “Do We Know the Band Gap of Lithium Niobate?” Physica Status Solidi
C 7, no. 2 (2010): 362–65. https://doi.org/10.1002/pssc.200982473.'
ieee: 'C. Thierfelder, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Do we know
the band gap of lithium niobate?,” Physica Status Solidi C, vol. 7, no.
2, pp. 362–365, 2010, doi: 10.1002/pssc.200982473.'
mla: Thierfelder, Christian, et al. “Do We Know the Band Gap of Lithium Niobate?”
Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH, 2010, pp. 362–65, doi:10.1002/pssc.200982473.
short: C. Thierfelder, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physica Status Solidi
C 7 (2010) 362–365.
conference:
end_date: 2009-07-10
location: Weimar
name: 12th International Conference on the Formation of Semiconductor Interfaces
start_date: 2009-07-05
date_created: 2019-10-01T09:18:29Z
date_updated: 2025-12-05T13:01:45Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '15'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '170'
doi: 10.1002/pssc.200982473
external_id:
isi:
- '000284313000057'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:39:40Z
date_updated: 2020-08-30T15:07:56Z
description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18583'
file_name: pssc.200982473.pdf
file_size: 212674
relation: main_file
title: Do we know the band gap of lithium niobate?
file_date_updated: 2020-08-30T15:07:56Z
has_accepted_license: '1'
intvolume: ' 7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 362-365
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi C
publication_identifier:
eissn:
- 1610-1642
issn:
- 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Do we know the band gap of lithium niobate?
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '18562'
abstract:
- lang: eng
text: "The structural and electronic properties of strained silicon are investigated
quantitatively with ab initio computational methods. For this purpose we combine
densityfunctional theory within the local‐density approximation and the GW approximation
for the electronic self‐energy. From the variation of the total energy as a function
of applied strain we obtain the elastic constants, Poisson ratios and related
structural parameters, taking a possible internal relaxation fully into account.
For biaxial tensile strain in the (001) and (111) planes we then investigate the
effects on the electronic band structure. These strain configurations occur in
epitaxial silicon films grown on SiGe templates along different crystallographic
directions.\r\nThe tetragonal deformation resulting from (001) strain induces
a valley splitting that removes the sixfold degeneracy of the conduction‐band
minimum. Furthermore, strain in any direction causes the band structure to warp.
We present quantitative results for the electron effective mass, derived from
the curvature of the conduction band, as a function of strain and discuss the
implications for the mobility of the charge carriers. The inclusion of proper
self‐energy corrections within the GW approximation in our work not only yields
band gaps in much better agreement with experimental measurements than the localdensity
approximation, but also predicts slightly larger electron effective masses."
article_type: original
author:
- first_name: Mohammed
full_name: Bouhassoune, Mohammed
last_name: Bouhassoune
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
citation:
ama: Bouhassoune M, Schindlmayr A. Electronic structure and effective masses in
strained silicon. Physica Status Solidi C. 2010;7(2):460-463. doi:10.1002/pssc.200982470
apa: Bouhassoune, M., & Schindlmayr, A. (2010). Electronic structure and effective
masses in strained silicon. Physica Status Solidi C, 7(2), 460–463.
https://doi.org/10.1002/pssc.200982470
bibtex: '@article{Bouhassoune_Schindlmayr_2010, title={Electronic structure and
effective masses in strained silicon}, volume={7}, DOI={10.1002/pssc.200982470},
number={2}, journal={Physica Status Solidi C}, publisher={Wiley-VCH}, author={Bouhassoune,
Mohammed and Schindlmayr, Arno}, year={2010}, pages={460–463} }'
chicago: 'Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and
Effective Masses in Strained Silicon.” Physica Status Solidi C 7, no. 2
(2010): 460–63. https://doi.org/10.1002/pssc.200982470.'
ieee: 'M. Bouhassoune and A. Schindlmayr, “Electronic structure and effective masses
in strained silicon,” Physica Status Solidi C, vol. 7, no. 2, pp. 460–463,
2010, doi: 10.1002/pssc.200982470.'
mla: Bouhassoune, Mohammed, and Arno Schindlmayr. “Electronic Structure and Effective
Masses in Strained Silicon.” Physica Status Solidi C, vol. 7, no. 2, Wiley-VCH,
2010, pp. 460–63, doi:10.1002/pssc.200982470.
short: M. Bouhassoune, A. Schindlmayr, Physica Status Solidi C 7 (2010) 460–463.
conference:
end_date: 2009-07-10
location: Weimar
name: 12th International Conference on the Formation of Semiconductor Interfaces
start_date: 2009-07-05
date_created: 2020-08-28T11:35:38Z
date_updated: 2025-12-16T08:10:05Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1002/pssc.200982470
external_id:
isi:
- '000284313000081'
file:
- access_level: closed
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T14:38:30Z
date_updated: 2020-08-30T15:13:32Z
description: © 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
file_id: '18582'
file_name: pssc.200982470.pdf
file_size: 118792
relation: main_file
title: Electronic structure and effective masses in strained silicon
file_date_updated: 2020-08-30T15:13:32Z
has_accepted_license: '1'
intvolume: ' 7'
isi: '1'
issue: '2'
language:
- iso: eng
page: 460-463
publication: Physica Status Solidi C
publication_identifier:
eissn:
- 1610-1642
issn:
- 1862-6351
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: Electronic structure and effective masses in strained silicon
type: journal_article
user_id: '16199'
volume: 7
year: '2010'
...
---
_id: '18549'
abstract:
- lang: eng
text: We describe the software package SPEX, which allows first-principles calculations
of quasiparticle and collective electronic excitations in solids using techniques
from many-body perturbation theory. The implementation is based on the full-potential
linearized augmented-plane-wave (FLAPW) method, which treats core and valence
electrons on an equal footing and can be applied to a wide range of materials,
including transition metals and rare earths. After a discussion of essential features
that contribute to the high numerical efficiency of the code, we present illustrative
results for quasiparticle band structures calculated within the GW approximation
for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
transitions as well as local-field effects, and spin-wave spectra of itinerant
ferromagnets. In all cases the inclusion of many-body correlation terms leads
to very good quantitative agreement with experimental spectroscopies.
author:
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: 'Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
of electronic excitations in solids with SPEX. In: Dolg FM, ed. Modern and
Universal First-Principles Methods for Many-Electron Systems in Chemistry and
Physics. Vol 3. Progress in Physical Chemistry. Oldenbourg; 2010:67-78. doi:10.1524/9783486711639.67'
apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., & Blügel, S. (2010). First-principles
calculation of electronic excitations in solids with SPEX. In F. M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in
Chemistry and Physics (Vol. 3, pp. 67–78). Oldenbourg. https://doi.org/10.1524/9783486711639.67
bibtex: '@inbook{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, place={München}, series={Progress
in Physical Chemistry}, title={First-principles calculation of electronic excitations
in solids with SPEX}, volume={3}, DOI={10.1524/9783486711639.67},
booktitle={Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics}, publisher={Oldenbourg}, author={Schindlmayr, Arno and
Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, editor={Dolg, Franz
Michael}, year={2010}, pages={67–78}, collection={Progress in Physical Chemistry}
}'
chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
“First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
In Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics, edited by Franz Michael Dolg, 3:67–78. Progress
in Physical Chemistry. München: Oldenbourg, 2010. https://doi.org/10.1524/9783486711639.67.'
ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
calculation of electronic excitations in solids with SPEX,” in Modern and Universal
First-Principles Methods for Many-Electron Systems in Chemistry and Physics,
vol. 3, F. M. Dolg, Ed. München: Oldenbourg, 2010, pp. 67–78.'
mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
in Solids with SPEX.” Modern and Universal First-Principles Methods for Many-Electron
Systems in Chemistry and Physics, edited by Franz Michael Dolg, vol. 3, Oldenbourg,
2010, pp. 67–78, doi:10.1524/9783486711639.67.
short: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, in: F.M. Dolg (Ed.),
Modern and Universal First-Principles Methods for Many-Electron Systems in Chemistry
and Physics, Oldenbourg, München, 2010, pp. 67–78.'
date_created: 2020-08-28T11:03:04Z
date_updated: 2025-12-16T08:09:01Z
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/9783486711639.67
editor:
- first_name: Franz Michael
full_name: Dolg, Franz Michael
last_name: Dolg
intvolume: ' 3'
language:
- iso: eng
page: 67-78
place: München
publication: Modern and Universal First-Principles Methods for Many-Electron Systems
in Chemistry and Physics
publication_identifier:
eisbn:
- 978-3-486-71163-9
isbn:
- 978-3-486-59827-8
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
series_title: Progress in Physical Chemistry
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: book_chapter
user_id: '16199'
volume: 3
year: '2010'
...
---
_id: '18560'
abstract:
- lang: eng
text: We present a computational scheme to study spin excitations in magnetic materials
from first principles. The central quantity is the transverse spin susceptibility,
from which the complete excitation spectrum, including single-particle spin-flip
Stoner excitations and collective spin-wave modes, can be obtained. The susceptibility
is derived from many-body perturbation theory and includes dynamic correlation
through a summation over ladder diagrams that describe the coupling of electrons
and holes with opposite spins. In contrast to earlier studies, we do not use a
model potential with adjustable parameters for the electron-hole interaction but
employ the random-phase approximation. To reduce the numerical cost for the calculation
of the four-point scattering matrix we perform a projection onto maximally localized
Wannier functions, which allows us to truncate the matrix efficiently by exploiting
the short spatial range of electronic correlation in the partially filled d or
f orbitals. Our implementation is based on the full-potential linearized augmented-plane-wave
method. Starting from a ground-state calculation within the local-spin-density
approximation (LSDA), we first analyze the matrix elements of the screened Coulomb
potential in the Wannier basis for the 3d transition-metal series. In particular,
we discuss the differences between a constrained nonmagnetic and a proper spin-polarized
treatment for the ferromagnets Fe, Co, and Ni. The spectrum of single-particle
and collective spin excitations in fcc Ni is then studied in detail. The calculated
spin-wave dispersion is in good overall agreement with experimental data and contains
both an acoustic and an optical branch for intermediate wave vectors along the
[100] direction. In addition, we find evidence for a similar double-peak structure
in the spectral function along the [111] direction. To investigate the influence
of static correlation we finally consider LSDA+U as an alternative starting point
and show that, together with an improved description of the Fermi surface, it
yields a more accurate quantitative value for the spin-wave stiffness constant,
which is overestimated in the LSDA.
article_number: '054434'
article_type: original
author:
- first_name: Ersoy
full_name: Şaşıoğlu, Ersoy
last_name: Şaşıoğlu
- first_name: Arno
full_name: Schindlmayr, Arno
id: '458'
last_name: Schindlmayr
orcid: 0000-0002-4855-071X
- first_name: Christoph
full_name: Friedrich, Christoph
last_name: Friedrich
- first_name: Frank
full_name: Freimuth, Frank
last_name: Freimuth
- first_name: Stefan
full_name: Blügel, Stefan
last_name: Blügel
citation:
ama: Şaşıoğlu E, Schindlmayr A, Friedrich C, Freimuth F, Blügel S. Wannier-function
approach to spin excitations in solids. Physical Review B. 2010;81(5).
doi:10.1103/PhysRevB.81.054434
apa: Şaşıoğlu, E., Schindlmayr, A., Friedrich, C., Freimuth, F., & Blügel, S.
(2010). Wannier-function approach to spin excitations in solids. Physical Review
B, 81(5), Article 054434. https://doi.org/10.1103/PhysRevB.81.054434
bibtex: '@article{Şaşıoğlu_Schindlmayr_Friedrich_Freimuth_Blügel_2010, title={Wannier-function
approach to spin excitations in solids}, volume={81}, DOI={10.1103/PhysRevB.81.054434},
number={5054434}, journal={Physical Review B}, publisher={American Physical Society},
author={Şaşıoğlu, Ersoy and Schindlmayr, Arno and Friedrich, Christoph and Freimuth,
Frank and Blügel, Stefan}, year={2010} }'
chicago: Şaşıoğlu, Ersoy, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth,
and Stefan Blügel. “Wannier-Function Approach to Spin Excitations in Solids.”
Physical Review B 81, no. 5 (2010). https://doi.org/10.1103/PhysRevB.81.054434.
ieee: 'E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, “Wannier-function
approach to spin excitations in solids,” Physical Review B, vol. 81, no.
5, Art. no. 054434, 2010, doi: 10.1103/PhysRevB.81.054434.'
mla: Şaşıoğlu, Ersoy, et al. “Wannier-Function Approach to Spin Excitations in Solids.”
Physical Review B, vol. 81, no. 5, 054434, American Physical Society, 2010,
doi:10.1103/PhysRevB.81.054434.
short: E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical
Review B 81 (2010).
date_created: 2020-08-28T11:31:26Z
date_updated: 2025-12-16T11:09:51Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1103/PhysRevB.81.054434
external_id:
arxiv:
- '1002.4897'
isi:
- '000274998000084'
file:
- access_level: open_access
content_type: application/pdf
creator: schindlm
date_created: 2020-08-28T11:33:17Z
date_updated: 2020-08-30T15:06:10Z
description: © 2010 American Physical Society
file_id: '18561'
file_name: PhysRevB.81.054434.pdf
file_size: 711970
relation: main_file
title: Wannier-function approach to spin excitations in solids
file_date_updated: 2020-08-30T15:06:10Z
has_accepted_license: '1'
intvolume: ' 81'
isi: '1'
issue: '5'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
eissn:
- 1550-235X
issn:
- 1098-0121
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Wannier-function approach to spin excitations in solids
type: journal_article
user_id: '16199'
volume: 81
year: '2010'
...