---
_id: '22761'
article_number: '039901'
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. Erratum: Efficient implementation of
    the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81, 125102
    (2010)]. <i>Physical Review B</i>. 2021;104(3). doi:<a href="https://doi.org/10.1103/PhysRevB.104.039901">10.1103/PhysRevB.104.039901</a>'
  apa: 'Friedrich, C., Blügel, S., &#38; Schindlmayr, A. (2021). Erratum: Efficient
    implementation of the GW approximation within the all-electron FLAPW method [Phys.
    Rev. B 81, 125102 (2010)]. <i>Physical Review B</i>, <i>104</i>(3), Article 039901.
    <a href="https://doi.org/10.1103/PhysRevB.104.039901">https://doi.org/10.1103/PhysRevB.104.039901</a>'
  bibtex: '@article{Friedrich_Blügel_Schindlmayr_2021, title={Erratum: Efficient implementation
    of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81,
    125102 (2010)]}, volume={104}, DOI={<a href="https://doi.org/10.1103/PhysRevB.104.039901">10.1103/PhysRevB.104.039901</a>},
    number={3039901}, journal={Physical Review B}, publisher={American Physical Society},
    author={Friedrich, Christoph and Blügel, Stefan and Schindlmayr, Arno}, year={2021}
    }'
  chicago: 'Friedrich, Christoph, Stefan Blügel, and Arno Schindlmayr. “Erratum: Efficient
    Implementation of the GW Approximation within the All-Electron FLAPW Method [Phys.
    Rev. B 81, 125102 (2010)].” <i>Physical Review B</i> 104, no. 3 (2021). <a href="https://doi.org/10.1103/PhysRevB.104.039901">https://doi.org/10.1103/PhysRevB.104.039901</a>.'
  ieee: 'C. Friedrich, S. Blügel, and A. Schindlmayr, “Erratum: Efficient implementation
    of the GW approximation within the all-electron FLAPW method [Phys. Rev. B 81,
    125102 (2010)],” <i>Physical Review B</i>, vol. 104, no. 3, Art. no. 039901, 2021,
    doi: <a href="https://doi.org/10.1103/PhysRevB.104.039901">10.1103/PhysRevB.104.039901</a>.'
  mla: 'Friedrich, Christoph, et al. “Erratum: Efficient Implementation of the GW
    Approximation within the All-Electron FLAPW Method [Phys. Rev. B 81, 125102 (2010)].”
    <i>Physical Review B</i>, vol. 104, no. 3, 039901, American Physical Society,
    2021, doi:<a href="https://doi.org/10.1103/PhysRevB.104.039901">10.1103/PhysRevB.104.039901</a>.'
  short: C. Friedrich, S. Blügel, A. Schindlmayr, Physical Review B 104 (2021).
date_created: 2021-07-15T19:59:00Z
date_updated: 2023-04-20T14:57:09Z
ddc:
- '530'
department:
- _id: '296'
- _id: '15'
- _id: '170'
doi: 10.1103/PhysRevB.104.039901
external_id:
  isi:
  - '000671587300006'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2021-07-15T20:16:55Z
  date_updated: 2021-07-15T20:16:55Z
  description: © 2021 American Physical Society
  file_id: '22763'
  file_name: PhysRevB.104.039901.pdf
  file_size: 180926
  relation: main_file
  title: 'Erratum: Efficient implementation of the GW approximation within the all-electron
    FLAPW method [Phys. Rev. B 81, 125102 (2010)]'
file_date_updated: 2021-07-15T20:16:55Z
has_accepted_license: '1'
intvolume: '       104'
isi: '1'
issue: '3'
language:
- iso: eng
oa: '1'
publication: Physical Review B
publication_identifier:
  eissn:
  - 2469-9969
  issn:
  - 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
  record:
  - id: '18558'
    relation: other
    status: public
status: public
title: 'Erratum: Efficient implementation of the GW approximation within the all-electron
  FLAPW method [Phys. Rev. B 81, 125102 (2010)]'
type: journal_article
user_id: '16199'
volume: 104
year: '2021'
...
---
_id: '23418'
abstract:
- lang: eng
  text: Density-functional theory within a Berry-phase formulation of the dynamical
    polarization is used to determine the second-order susceptibility χ(2) of lithium
    niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly
    enhance the nonlinear susceptibility of the material, in particular if localized
    at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation
    resulting in relaxation-induced gap states. The occupation of these levels leads
    to strongly enhanced χ(2) coefficients and allows for the spatial and transient
    modification of the second-harmonic generation of macroscopic samples.
article_type: original
author:
- first_name: Agnieszka L.
  full_name: Kozub, Agnieszka L.
  id: '77566'
  last_name: Kozub
  orcid: https://orcid.org/0000-0001-6584-0201
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of
    second-harmonic generation in lithium niobate. <i>Physical Review B</i>. 2021;104:174110.
    doi:<a href="https://doi.org/10.1103/PhysRevB.104.174110">10.1103/PhysRevB.104.174110</a>
  apa: Kozub, A. L., Schindlmayr, A., Gerstmann, U., &#38; Schmidt, W. G. (2021).
    Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical
    Review B</i>, <i>104</i>, 174110. <a href="https://doi.org/10.1103/PhysRevB.104.174110">https://doi.org/10.1103/PhysRevB.104.174110</a>
  bibtex: '@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement
    of second-harmonic generation in lithium niobate}, volume={104}, DOI={<a href="https://doi.org/10.1103/PhysRevB.104.174110">10.1103/PhysRevB.104.174110</a>},
    journal={Physical Review B}, publisher={American Physical Society}, author={Kozub,
    Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero},
    year={2021}, pages={174110} }'
  chicago: 'Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt.
    “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical
    Review B</i> 104 (2021): 174110. <a href="https://doi.org/10.1103/PhysRevB.104.174110">https://doi.org/10.1103/PhysRevB.104.174110</a>.'
  ieee: 'A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic
    enhancement of second-harmonic generation in lithium niobate,” <i>Physical Review
    B</i>, vol. 104, p. 174110, 2021, doi: <a href="https://doi.org/10.1103/PhysRevB.104.174110">10.1103/PhysRevB.104.174110</a>.'
  mla: Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation
    in Lithium Niobate.” <i>Physical Review B</i>, vol. 104, American Physical Society,
    2021, p. 174110, doi:<a href="https://doi.org/10.1103/PhysRevB.104.174110">10.1103/PhysRevB.104.174110</a>.
  short: A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B
    104 (2021) 174110.
date_created: 2021-08-16T19:09:46Z
date_updated: 2023-04-21T11:15:30Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '295'
- _id: '15'
- _id: '170'
- _id: '790'
doi: 10.1103/PhysRevB.104.174110
external_id:
  arxiv:
  - '2106.01145'
  isi:
  - '000720931400007'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2021-11-18T20:49:19Z
  date_updated: 2021-11-18T20:49:19Z
  description: © 2021 American Physical Society
  file_id: '27577'
  file_name: PhysRevB.104.174110.pdf
  file_size: 804012
  relation: main_file
  title: Polaronic enhancement of second-harmonic generation in lithium niobate
file_date_updated: 2021-11-18T20:49:19Z
has_accepted_license: '1'
intvolume: '       104'
isi: '1'
language:
- iso: eng
oa: '1'
page: '174110'
project:
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '52'
  name: 'PC2: 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: Polaronic enhancement of second-harmonic generation in lithium niobate
type: journal_article
user_id: '171'
volume: 104
year: '2021'
...
---
_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. <i>Physical Review B</i>. 2016;93(7). doi:<a href="https://doi.org/10.1103/PhysRevB.93.075205">10.1103/PhysRevB.93.075205</a>'
  apa: 'Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38;
    Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit
    coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article
    075205. <a href="https://doi.org/10.1103/PhysRevB.93.075205">https://doi.org/10.1103/PhysRevB.93.075205</a>'
  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={<a href="https://doi.org/10.1103/PhysRevB.93.075205">10.1103/PhysRevB.93.075205</a>},
    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.” <i>Physical Review B</i> 93, no. 7 (2016). <a
    href="https://doi.org/10.1103/PhysRevB.93.075205">https://doi.org/10.1103/PhysRevB.93.075205</a>.'
  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,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205,
    2016, doi: <a href="https://doi.org/10.1103/PhysRevB.93.075205">10.1103/PhysRevB.93.075205</a>.'
  mla: 'Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions,
    Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93,
    no. 7, 075205, American Physical Society, 2016, doi:<a href="https://doi.org/10.1103/PhysRevB.93.075205">10.1103/PhysRevB.93.075205</a>.'
  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'
...