---
_id: '10033'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: C.
  full_name: Dues, C.
  last_name: Dues
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces
    from first-principles. <i>Computational Materials Science</i>. 2015:145-150. doi:<a
    href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>
  apa: Sanna, S., Dues, C., &#38; Schmidt, W. G. (2015). Modeling atomic force microscopy
    at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>,
    145–150. <a href="https://doi.org/10.1016/j.commatsci.2015.03.025">https://doi.org/10.1016/j.commatsci.2015.03.025</a>
  bibtex: '@article{Sanna_Dues_Schmidt_2015, title={Modeling atomic force microscopy
    at LiNbO 3 surfaces from first-principles}, DOI={<a href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>},
    journal={Computational Materials Science}, author={Sanna, S. and Dues, C. and
    Schmidt, Wolf Gero}, year={2015}, pages={145–150} }'
  chicago: Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy
    at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i>,
    2015, 145–50. <a href="https://doi.org/10.1016/j.commatsci.2015.03.025">https://doi.org/10.1016/j.commatsci.2015.03.025</a>.
  ieee: S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at
    LiNbO 3 surfaces from first-principles,” <i>Computational Materials Science</i>,
    pp. 145–150, 2015.
  mla: Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from
    First-Principles.” <i>Computational Materials Science</i>, 2015, pp. 145–50, doi:<a
    href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>.
  short: S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.
date_created: 2019-05-29T08:50:16Z
date_updated: 2022-01-06T06:50:27Z
department:
- _id: '15'
doi: 10.1016/j.commatsci.2015.03.025
language:
- iso: eng
page: 145-150
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
publication: Computational Materials Science
publication_identifier:
  issn:
  - 0927-0256
publication_status: published
status: public
title: Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
type: journal_article
user_id: '16199'
year: '2015'
...
---
_id: '4332'
abstract:
- lang: eng
  text: LiTaO3 and LiNbO3 crystals are investigated here in a combined experimental
    and theoretical study that uses Raman spectroscopy in a complete set of scattering
    geometries and corresponding density-functional theory calculations to provide
    microscopic information on their vibrational properties. The Raman scattering
    efficiency is computed from first principles in order to univocally assign the
    measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman
    spectra are shown to be in qualitative agreement and confirm the mode assignment
    by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling
    a long debate. While the two crystals show rather similar vibrational properties
    overall, the E-TO9 mode is markedly different in the two oxides. The deviations
    are explained by a different anion-cation bond type in LiTaO3 and LiNbO3 crystals.
article_type: original
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: Michael
  full_name: Rüsing, Michael
  id: '22501'
  last_name: Rüsing
  orcid: 0000-0003-4682-4577
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Neufeld S, Rüsing M, Berth G, Zrenner A, Schmidt WG. Raman scattering
    efficiency in LiTaO3 and LiNbO3 crystals. <i>Physical Review B</i>. 2015;91(22).
    doi:<a href="https://doi.org/10.1103/physrevb.91.224302">10.1103/physrevb.91.224302</a>
  apa: Sanna, S., Neufeld, S., Rüsing, M., Berth, G., Zrenner, A., &#38; Schmidt,
    W. G. (2015). Raman scattering efficiency in LiTaO3 and LiNbO3 crystals. <i>Physical
    Review B</i>, <i>91</i>(22). <a href="https://doi.org/10.1103/physrevb.91.224302">https://doi.org/10.1103/physrevb.91.224302</a>
  bibtex: '@article{Sanna_Neufeld_Rüsing_Berth_Zrenner_Schmidt_2015, title={Raman
    scattering efficiency in LiTaO3 and LiNbO3 crystals}, volume={91}, DOI={<a href="https://doi.org/10.1103/physrevb.91.224302">10.1103/physrevb.91.224302</a>},
    number={22}, journal={Physical Review B}, publisher={American Physical Society
    (APS)}, author={Sanna, Simone and Neufeld, Sergej and Rüsing, Michael and Berth,
    Gerhard and Zrenner, Artur and Schmidt, Wolf Gero}, year={2015} }'
  chicago: Sanna, Simone, Sergej Neufeld, Michael Rüsing, Gerhard Berth, Artur Zrenner,
    and Wolf Gero Schmidt. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.”
    <i>Physical Review B</i> 91, no. 22 (2015). <a href="https://doi.org/10.1103/physrevb.91.224302">https://doi.org/10.1103/physrevb.91.224302</a>.
  ieee: 'S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, and W. G. Schmidt,
    “Raman scattering efficiency in LiTaO3 and LiNbO3 crystals,” <i>Physical Review
    B</i>, vol. 91, no. 22, 2015, doi: <a href="https://doi.org/10.1103/physrevb.91.224302">10.1103/physrevb.91.224302</a>.'
  mla: Sanna, Simone, et al. “Raman Scattering Efficiency in LiTaO3 and LiNbO3 Crystals.”
    <i>Physical Review B</i>, vol. 91, no. 22, American Physical Society (APS), 2015,
    doi:<a href="https://doi.org/10.1103/physrevb.91.224302">10.1103/physrevb.91.224302</a>.
  short: S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical
    Review B 91 (2015).
date_created: 2018-08-30T13:51:38Z
date_updated: 2023-10-11T07:25:58Z
department:
- _id: '15'
- _id: '230'
doi: 10.1103/physrevb.91.224302
funded_apc: '1'
intvolume: '        91'
issue: '22'
language:
- iso: eng
project:
- _id: '53'
  grant_number: '231447078'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '68'
  grant_number: '231447078'
  name: TRR 142 - Subproject B3
- _id: '69'
  grant_number: '231447078'
  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:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
type: journal_article
user_id: '22501'
volume: 91
year: '2015'
...
---
_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. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href="https://doi.org/10.1088/0953-8984/27/38/385402">10.1088/0953-8984/27/38/385402</a>'
  apa: 'Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A.
    (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional
    perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38),
    Article 385402. <a href="https://doi.org/10.1088/0953-8984/27/38/385402">https://doi.org/10.1088/0953-8984/27/38/385402</a>'
  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={<a href="https://doi.org/10.1088/0953-8984/27/38/385402">10.1088/0953-8984/27/38/385402</a>},
    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.” <i>Journal of Physics: Condensed
    Matter</i> 27, no. 38 (2015). <a href="https://doi.org/10.1088/0953-8984/27/38/385402">https://doi.org/10.1088/0953-8984/27/38/385402</a>.'
  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,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, Art. no.
    385402, 2015, doi: <a href="https://doi.org/10.1088/0953-8984/27/38/385402">10.1088/0953-8984/27/38/385402</a>.'
  mla: 'Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization
    of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics:
    Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href="https://doi.org/10.1088/0953-8984/27/38/385402">10.1088/0953-8984/27/38/385402</a>.'
  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: '13504'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: C.
  full_name: Dues, C.
  last_name: Dues
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Sanna S, Dues C, Schmidt WG. Modeling atomic force microscopy at LiNbO 3 surfaces
    from first-principles. <i>Computational Materials Science</i>. 2015;103:145-150.
    doi:<a href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>
  apa: Sanna, S., Dues, C., &#38; Schmidt, W. G. (2015). Modeling atomic force microscopy
    at LiNbO 3 surfaces from first-principles. <i>Computational Materials Science</i>,
    <i>103</i>, 145–150. <a href="https://doi.org/10.1016/j.commatsci.2015.03.025">https://doi.org/10.1016/j.commatsci.2015.03.025</a>
  bibtex: '@article{Sanna_Dues_Schmidt_2015, title={Modeling atomic force microscopy
    at LiNbO 3 surfaces from first-principles}, volume={103}, DOI={<a href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>},
    journal={Computational Materials Science}, author={Sanna, S. and Dues, C. and
    Schmidt, Wolf Gero}, year={2015}, pages={145–150} }'
  chicago: 'Sanna, S., C. Dues, and Wolf Gero Schmidt. “Modeling Atomic Force Microscopy
    at LiNbO 3 Surfaces from First-Principles.” <i>Computational Materials Science</i>
    103 (2015): 145–50. <a href="https://doi.org/10.1016/j.commatsci.2015.03.025">https://doi.org/10.1016/j.commatsci.2015.03.025</a>.'
  ieee: 'S. Sanna, C. Dues, and W. G. Schmidt, “Modeling atomic force microscopy at
    LiNbO 3 surfaces from first-principles,” <i>Computational Materials Science</i>,
    vol. 103, pp. 145–150, 2015, doi: <a href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>.'
  mla: Sanna, S., et al. “Modeling Atomic Force Microscopy at LiNbO 3 Surfaces from
    First-Principles.” <i>Computational Materials Science</i>, vol. 103, 2015, pp.
    145–50, doi:<a href="https://doi.org/10.1016/j.commatsci.2015.03.025">10.1016/j.commatsci.2015.03.025</a>.
  short: S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015)
    145–150.
date_created: 2019-09-30T13:06:04Z
date_updated: 2025-12-05T10:37:16Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1016/j.commatsci.2015.03.025
intvolume: '       103'
language:
- iso: eng
page: 145-150
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: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '53'
  name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
    zu funktionellen Strukturen'
publication: Computational Materials Science
publication_identifier:
  issn:
  - 0927-0256
publication_status: published
status: public
title: Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles
type: journal_article
user_id: '16199'
volume: 103
year: '2015'
...
---
_id: '13506'
author:
- first_name: A.
  full_name: Sanson, A.
  last_name: Sanson
- first_name: A.
  full_name: Zaltron, A.
  last_name: Zaltron
- first_name: N.
  full_name: Argiolas, N.
  last_name: Argiolas
- first_name: C.
  full_name: Sada, C.
  last_name: Sada
- first_name: M.
  full_name: Bazzan, M.
  last_name: Bazzan
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
citation:
  ama: Sanson A, Zaltron A, Argiolas N, et al. Polaronic deformation at theFe2+/3+impurity
    site inFe:LiNbO3crystals. <i>Physical Review B</i>. 2015;91. doi:<a href="https://doi.org/10.1103/physrevb.91.094109">10.1103/physrevb.91.094109</a>
  apa: Sanson, A., Zaltron, A., Argiolas, N., Sada, C., Bazzan, M., Schmidt, W. G.,
    &#38; Sanna, S. (2015). Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals.
    <i>Physical Review B</i>, <i>91</i>. <a href="https://doi.org/10.1103/physrevb.91.094109">https://doi.org/10.1103/physrevb.91.094109</a>
  bibtex: '@article{Sanson_Zaltron_Argiolas_Sada_Bazzan_Schmidt_Sanna_2015, title={Polaronic
    deformation at theFe2+/3+impurity site inFe:LiNbO3crystals}, volume={91}, DOI={<a
    href="https://doi.org/10.1103/physrevb.91.094109">10.1103/physrevb.91.094109</a>},
    journal={Physical Review B}, author={Sanson, A. and Zaltron, A. and Argiolas,
    N. and Sada, C. and Bazzan, M. and Schmidt, Wolf Gero and Sanna, S.}, year={2015}
    }'
  chicago: Sanson, A., A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, Wolf Gero Schmidt,
    and S. Sanna. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.”
    <i>Physical Review B</i> 91 (2015). <a href="https://doi.org/10.1103/physrevb.91.094109">https://doi.org/10.1103/physrevb.91.094109</a>.
  ieee: 'A. Sanson <i>et al.</i>, “Polaronic deformation at theFe2+/3+impurity site
    inFe:LiNbO3crystals,” <i>Physical Review B</i>, vol. 91, 2015, doi: <a href="https://doi.org/10.1103/physrevb.91.094109">10.1103/physrevb.91.094109</a>.'
  mla: Sanson, A., et al. “Polaronic Deformation at TheFe2+/3+impurity Site InFe:LiNbO3crystals.”
    <i>Physical Review B</i>, vol. 91, 2015, doi:<a href="https://doi.org/10.1103/physrevb.91.094109">10.1103/physrevb.91.094109</a>.
  short: A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S.
    Sanna, Physical Review B 91 (2015).
date_created: 2019-09-30T13:19:05Z
date_updated: 2025-12-05T10:36:22Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
doi: 10.1103/physrevb.91.094109
intvolume: '        91'
language:
- iso: eng
project:
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '53'
  name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
    zu funktionellen Strukturen'
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals
type: journal_article
user_id: '16199'
volume: 91
year: '2015'
...
---
_id: '13507'
author:
- first_name: M.
  full_name: Landmann, M.
  last_name: Landmann
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: M. D.
  full_name: Neumann, M. D.
  last_name: Neumann
- first_name: E.
  full_name: Speiser, E.
  last_name: Speiser
- first_name: N.
  full_name: Esser, N.
  last_name: Esser
citation:
  ama: 'Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane:
    Atomic structure, surface bands, and optical response. <i>Physical Review B</i>.
    2015;91. doi:<a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>'
  apa: 'Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &#38;
    Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response.
    <i>Physical Review B</i>, <i>91</i>. <a href="https://doi.org/10.1103/physrevb.91.035302">https://doi.org/10.1103/physrevb.91.035302</a>'
  bibtex: '@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane:
    Atomic structure, surface bands, and optical response}, volume={91}, DOI={<a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>},
    journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf
    Gero and Neumann, M. D. and Speiser, E. and Esser, N.}, year={2015} }'
  chicago: 'Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser,
    and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.”
    <i>Physical Review B</i> 91 (2015). <a href="https://doi.org/10.1103/physrevb.91.035302">https://doi.org/10.1103/physrevb.91.035302</a>.'
  ieee: 'M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser,
    “GaNm-plane: Atomic structure, surface bands, and optical response,” <i>Physical
    Review B</i>, vol. 91, 2015, doi: <a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>.'
  mla: 'Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical
    Response.” <i>Physical Review B</i>, vol. 91, 2015, doi:<a href="https://doi.org/10.1103/physrevb.91.035302">10.1103/physrevb.91.035302</a>.'
  short: M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser,
    Physical Review B 91 (2015).
date_created: 2019-09-30T13:24:00Z
date_updated: 2025-12-05T10:35:47Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1103/physrevb.91.035302
intvolume: '        91'
language:
- iso: eng
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: '66'
  name: TRR 142 - Subproject B1
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: 'GaNm-plane: Atomic structure, surface bands, and optical response'
type: journal_article
user_id: '16199'
volume: 91
year: '2015'
...
---
_id: '10035'
article_number: '234113'
author:
- first_name: Yanlu
  full_name: Li, Yanlu
  last_name: Li
- 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
citation:
  ama: Li Y, Sanna S, Schmidt WG. Modeling intrinsic defects in LiNbO3 within the
    Slater-Janak transition state model. <i>The Journal of Chemical Physics</i>. 2014.
    doi:<a href="https://doi.org/10.1063/1.4883737">10.1063/1.4883737</a>
  apa: Li, Y., Sanna, S., &#38; Schmidt, W. G. (2014). Modeling intrinsic defects
    in LiNbO3 within the Slater-Janak transition state model. <i>The Journal of Chemical
    Physics</i>. <a href="https://doi.org/10.1063/1.4883737">https://doi.org/10.1063/1.4883737</a>
  bibtex: '@article{Li_Sanna_Schmidt_2014, title={Modeling intrinsic defects in LiNbO3
    within the Slater-Janak transition state model}, DOI={<a href="https://doi.org/10.1063/1.4883737">10.1063/1.4883737</a>},
    number={234113}, journal={The Journal of Chemical Physics}, author={Li, Yanlu
    and Sanna, Simone and Schmidt, Wolf Gero}, year={2014} }'
  chicago: Li, Yanlu, Simone Sanna, and Wolf Gero Schmidt. “Modeling Intrinsic Defects
    in LiNbO3 within the Slater-Janak Transition State Model.” <i>The Journal of Chemical
    Physics</i>, 2014. <a href="https://doi.org/10.1063/1.4883737">https://doi.org/10.1063/1.4883737</a>.
  ieee: Y. Li, S. Sanna, and W. G. Schmidt, “Modeling intrinsic defects in LiNbO3
    within the Slater-Janak transition state model,” <i>The Journal of Chemical Physics</i>,
    2014.
  mla: Li, Yanlu, et al. “Modeling Intrinsic Defects in LiNbO3 within the Slater-Janak
    Transition State Model.” <i>The Journal of Chemical Physics</i>, 234113, 2014,
    doi:<a href="https://doi.org/10.1063/1.4883737">10.1063/1.4883737</a>.
  short: Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).
date_created: 2019-05-29T08:55:30Z
date_updated: 2022-01-06T06:50:27Z
department:
- _id: '15'
doi: 10.1063/1.4883737
language:
- iso: eng
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
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
status: public
title: Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state
  model
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '10036'
author:
- first_name: Rebecca
  full_name: Hölscher, Rebecca
  last_name: Hölscher
- 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: Hölscher R, Schmidt WG, Sanna S. Modeling LiNbO3 Surfaces at Ambient Conditions.
    <i>The Journal of Physical Chemistry C</i>. Published online 2014:10213-10220.
    doi:<a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>
  apa: Hölscher, R., Schmidt, W. G., &#38; Sanna, S. (2014). Modeling LiNbO3 Surfaces
    at Ambient Conditions. <i>The Journal of Physical Chemistry C</i>, 10213–10220.
    <a href="https://doi.org/10.1021/jp502936f">https://doi.org/10.1021/jp502936f</a>
  bibtex: '@article{Hölscher_Schmidt_Sanna_2014, title={Modeling LiNbO3 Surfaces at
    Ambient Conditions}, DOI={<a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>},
    journal={The Journal of Physical Chemistry C}, author={Hölscher, Rebecca and Schmidt,
    Wolf Gero and Sanna, Simone}, year={2014}, pages={10213–10220} }'
  chicago: Hölscher, Rebecca, Wolf Gero Schmidt, and Simone Sanna. “Modeling LiNbO3
    Surfaces at Ambient Conditions.” <i>The Journal of Physical Chemistry C</i>, 2014,
    10213–20. <a href="https://doi.org/10.1021/jp502936f">https://doi.org/10.1021/jp502936f</a>.
  ieee: 'R. Hölscher, W. G. Schmidt, and S. Sanna, “Modeling LiNbO3 Surfaces at Ambient
    Conditions,” <i>The Journal of Physical Chemistry C</i>, pp. 10213–10220, 2014,
    doi: <a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>.'
  mla: Hölscher, Rebecca, et al. “Modeling LiNbO3 Surfaces at Ambient Conditions.”
    <i>The Journal of Physical Chemistry C</i>, 2014, pp. 10213–20, doi:<a href="https://doi.org/10.1021/jp502936f">10.1021/jp502936f</a>.
  short: R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C
    (2014) 10213–10220.
date_created: 2019-05-29T08:56:42Z
date_updated: 2025-12-05T09:57:24Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '429'
- _id: '27'
doi: 10.1021/jp502936f
funded_apc: '1'
language:
- iso: eng
page: 10213-10220
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: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
status: public
title: Modeling LiNbO3 Surfaces at Ambient Conditions
type: journal_article
user_id: '16199'
year: '2014'
...
---
_id: '13514'
author:
- first_name: Yanlu
  full_name: Li, Yanlu
  last_name: Li
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
citation:
  ama: Li Y, Schmidt WG, Sanna S. IntrinsicLiNbO3point defects from hybrid density
    functional calculations. <i>Physical Review B</i>. 2014;89(9). doi:<a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>
  apa: Li, Y., Schmidt, W. G., &#38; Sanna, S. (2014). IntrinsicLiNbO3point defects
    from hybrid density functional calculations. <i>Physical Review B</i>, <i>89</i>(9).
    <a href="https://doi.org/10.1103/physrevb.89.094111">https://doi.org/10.1103/physrevb.89.094111</a>
  bibtex: '@article{Li_Schmidt_Sanna_2014, title={IntrinsicLiNbO3point defects from
    hybrid density functional calculations}, volume={89}, DOI={<a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>},
    number={9}, journal={Physical Review B}, author={Li, Yanlu and Schmidt, Wolf Gero
    and Sanna, S.}, year={2014} }'
  chicago: Li, Yanlu, Wolf Gero Schmidt, and S. Sanna. “IntrinsicLiNbO3point Defects
    from Hybrid Density Functional Calculations.” <i>Physical Review B</i> 89, no.
    9 (2014). <a href="https://doi.org/10.1103/physrevb.89.094111">https://doi.org/10.1103/physrevb.89.094111</a>.
  ieee: 'Y. Li, W. G. Schmidt, and S. Sanna, “IntrinsicLiNbO3point defects from hybrid
    density functional calculations,” <i>Physical Review B</i>, vol. 89, no. 9, 2014,
    doi: <a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>.'
  mla: Li, Yanlu, et al. “IntrinsicLiNbO3point Defects from Hybrid Density Functional
    Calculations.” <i>Physical Review B</i>, vol. 89, no. 9, 2014, doi:<a href="https://doi.org/10.1103/physrevb.89.094111">10.1103/physrevb.89.094111</a>.
  short: Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).
date_created: 2019-09-30T13:38:01Z
date_updated: 2025-12-05T10:32:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
doi: 10.1103/physrevb.89.094111
intvolume: '        89'
issue: '9'
language:
- iso: eng
project:
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '66'
  name: TRR 142 - Subproject B1
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '53'
  name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
    zu funktionellen Strukturen'
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: IntrinsicLiNbO3point defects from hybrid density functional calculations
type: journal_article
user_id: '16199'
volume: 89
year: '2014'
...
---
_id: '13515'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Sanna S, Hölscher R, Schmidt WG. Temperature dependent LiNbO3(0001): Surface
    reconstruction and surface charge. <i>Applied Surface Science</i>. Published online
    2014:70-78. doi:<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>'
  apa: 'Sanna, S., Hölscher, R., &#38; Schmidt, W. G. (2014). Temperature dependent
    LiNbO3(0001): Surface reconstruction and surface charge. <i>Applied Surface Science</i>,
    70–78. <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">https://doi.org/10.1016/j.apsusc.2014.01.104</a>'
  bibtex: '@article{Sanna_Hölscher_Schmidt_2014, title={Temperature dependent LiNbO3(0001):
    Surface reconstruction and surface charge}, DOI={<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>},
    journal={Applied Surface Science}, author={Sanna, S. and Hölscher, R. and Schmidt,
    Wolf Gero}, year={2014}, pages={70–78} }'
  chicago: 'Sanna, S., R. Hölscher, and Wolf Gero Schmidt. “Temperature Dependent
    LiNbO3(0001): Surface Reconstruction and Surface Charge.” <i>Applied Surface Science</i>,
    2014, 70–78. <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">https://doi.org/10.1016/j.apsusc.2014.01.104</a>.'
  ieee: 'S. Sanna, R. Hölscher, and W. G. Schmidt, “Temperature dependent LiNbO3(0001):
    Surface reconstruction and surface charge,” <i>Applied Surface Science</i>, pp.
    70–78, 2014, doi: <a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>.'
  mla: 'Sanna, S., et al. “Temperature Dependent LiNbO3(0001): Surface Reconstruction
    and Surface Charge.” <i>Applied Surface Science</i>, 2014, pp. 70–78, doi:<a href="https://doi.org/10.1016/j.apsusc.2014.01.104">10.1016/j.apsusc.2014.01.104</a>.'
  short: S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.
date_created: 2019-09-30T13:40:10Z
date_updated: 2025-12-05T10:31:53Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.1016/j.apsusc.2014.01.104
language:
- iso: eng
page: 70-78
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: '68'
  name: TRR 142 - Subproject B3
- _id: '69'
  name: TRR 142 - Subproject B4
publication: Applied Surface Science
publication_identifier:
  issn:
  - 0169-4332
publication_status: published
status: public
title: 'Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge'
type: journal_article
user_id: '16199'
year: '2014'
...