---
_id: '13518'
author:
- first_name: T.
  full_name: Frigge, T.
  last_name: Frigge
- first_name: S.
  full_name: Wall, S.
  last_name: Wall
- first_name: B.
  full_name: Krenzer, B.
  last_name: Krenzer
- first_name: St.
  full_name: Wippermann, St.
  last_name: Wippermann
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: F.
  full_name: Klasing, F.
  last_name: Klasing
- first_name: A.
  full_name: Hanisch-Blicharski, A.
  last_name: Hanisch-Blicharski
- first_name: M.
  full_name: Kammler, M.
  last_name: Kammler
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: M.
  full_name: Horn-von Hoegen, M.
  last_name: Horn-von Hoegen
citation:
  ama: 'Frigge T, Wall S, Krenzer B, et al. Friggeet al.Reply: <i>Physical Review
    Letters</i>. 2013;111:149602. doi:<a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>'
  apa: 'Frigge, T., Wall, S., Krenzer, B., Wippermann, St., Sanna, S., Klasing, F.,
    Hanisch-Blicharski, A., Kammler, M., Schmidt, W. G., &#38; Horn-von Hoegen, M.
    (2013). Friggeet al.Reply: <i>Physical Review Letters</i>, <i>111</i>, 149602.
    <a href="https://doi.org/10.1103/physrevlett.111.149602">https://doi.org/10.1103/physrevlett.111.149602</a>'
  bibtex: '@article{Frigge_Wall_Krenzer_Wippermann_Sanna_Klasing_Hanisch-Blicharski_Kammler_Schmidt_Horn-von
    Hoegen_2013, title={Friggeet al.Reply:}, volume={111}, DOI={<a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>},
    journal={Physical Review Letters}, author={Frigge, T. and Wall, S. and Krenzer,
    B. and Wippermann, St. and Sanna, S. and Klasing, F. and Hanisch-Blicharski, A.
    and Kammler, M. and Schmidt, Wolf Gero and Horn-von Hoegen, M.}, year={2013},
    pages={149602} }'
  chicago: 'Frigge, T., S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing,
    A. Hanisch-Blicharski, M. Kammler, Wolf Gero Schmidt, and M. Horn-von Hoegen.
    “Friggeet al.Reply:” <i>Physical Review Letters</i> 111 (2013): 149602. <a href="https://doi.org/10.1103/physrevlett.111.149602">https://doi.org/10.1103/physrevlett.111.149602</a>.'
  ieee: 'T. Frigge <i>et al.</i>, “Friggeet al.Reply:,” <i>Physical Review Letters</i>,
    vol. 111, p. 149602, 2013, doi: <a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>.'
  mla: Frigge, T., et al. “Friggeet al.Reply:” <i>Physical Review Letters</i>, vol.
    111, 2013, p. 149602, doi:<a href="https://doi.org/10.1103/physrevlett.111.149602">10.1103/physrevlett.111.149602</a>.
  short: T. Frigge, S. Wall, B. Krenzer, St. Wippermann, S. Sanna, F. Klasing, A.
    Hanisch-Blicharski, M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review
    Letters 111 (2013) 149602.
date_created: 2019-09-30T13:46:55Z
date_updated: 2025-12-05T10:28:23Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1103/physrevlett.111.149602
intvolume: '       111'
language:
- iso: eng
page: '149602'
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: 'Friggeet al.Reply:'
type: journal_article
user_id: '16199'
volume: 111
year: '2013'
...
---
_id: '13519'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
    Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85.
    doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>
  apa: Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
    Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>,
    <i>447</i>, 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>
  bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a
    href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>},
    journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
    year={2013}, pages={78–85} }'
  chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
    and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>
    447 (2013): 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>.'
  ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>,
    vol. 447, pp. 78–85, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.'
  mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
    <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.
  short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-09-30T13:49:40Z
date_updated: 2025-12-05T10:30:58Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
intvolume: '       447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
year: '2013'
...
---
_id: '13528'
author:
- first_name: B. M.
  full_name: George, B. M.
  last_name: George
- first_name: J.
  full_name: Behrends, J.
  last_name: Behrends
- first_name: A.
  full_name: Schnegg, A.
  last_name: Schnegg
- first_name: T. F.
  full_name: Schulze, T. F.
  last_name: Schulze
- first_name: M.
  full_name: Fehr, M.
  last_name: Fehr
- first_name: L.
  full_name: Korte, L.
  last_name: Korte
- first_name: B.
  full_name: Rech, B.
  last_name: Rech
- first_name: K.
  full_name: Lips, K.
  last_name: Lips
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States
    in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>. 2013;110(13).
    doi:<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>
  apa: George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte,
    L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., &#38; Gerstmann,
    U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar
    Cells. <i>Physical Review Letters</i>, <i>110</i>(13). <a href="https://doi.org/10.1103/physrevlett.110.136803">https://doi.org/10.1103/physrevlett.110.136803</a>
  bibtex: '@article{George_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et
    al._2013, title={Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells}, volume={110}, DOI={<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>},
    number={13}, journal={Physical Review Letters}, author={George, B. M. and Behrends,
    J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B.
    and Lips, K. and Rohrmüller, M. and Rauls, E. and et al.}, year={2013} }'
  chicago: George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte,
    B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href="https://doi.org/10.1103/physrevlett.110.136803">https://doi.org/10.1103/physrevlett.110.136803</a>.
  ieee: 'B. M. George <i>et al.</i>, “Atomic Structure of Interface States in Silicon
    Heterojunction Solar Cells,” <i>Physical Review Letters</i>, vol. 110, no. 13,
    2013, doi: <a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>.'
  mla: George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction
    Solar Cells.” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi:<a href="https://doi.org/10.1103/physrevlett.110.136803">10.1103/physrevlett.110.136803</a>.
  short: B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B.
    Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review
    Letters 110 (2013).
date_created: 2019-09-30T14:18:37Z
date_updated: 2025-12-05T10:49:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.110.136803
intvolume: '       110'
issue: '13'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: Atomic Structure of Interface States in Silicon Heterojunction Solar Cells
type: journal_article
user_id: '16199'
volume: 110
year: '2013'
...
---
_id: '13527'
author:
- first_name: M.
  full_name: Rohrmüller, M.
  last_name: Rohrmüller
- first_name: S.
  full_name: Herres-Pawlis, S.
  last_name: Herres-Pawlis
- first_name: M.
  full_name: Witte, M.
  last_name: Witte
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo
    dicopper complexes studied within (time-dependent) density-functional and many-body
    perturbation theory. <i>Journal of Computational Chemistry</i>. 2013;34:1035-1045.
    doi:<a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>
  apa: Rohrmüller, M., Herres-Pawlis, S., Witte, M., &#38; Schmidt, W. G. (2013).
    Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
    density-functional and many-body perturbation theory. <i>Journal of Computational
    Chemistry</i>, <i>34</i>, 1035–1045. <a href="https://doi.org/10.1002/jcc.23230">https://doi.org/10.1002/jcc.23230</a>
  bibtex: '@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo
    and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
    and many-body perturbation theory}, volume={34}, DOI={<a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>},
    journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis,
    S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }'
  chicago: 'Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo
    and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional
    and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i>
    34 (2013): 1035–45. <a href="https://doi.org/10.1002/jcc.23230">https://doi.org/10.1002/jcc.23230</a>.'
  ieee: 'M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo
    and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional
    and many-body perturbation theory,” <i>Journal of Computational Chemistry</i>,
    vol. 34, pp. 1035–1045, 2013, doi: <a href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>.'
  mla: Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied
    within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.”
    <i>Journal of Computational Chemistry</i>, vol. 34, 2013, pp. 1035–45, doi:<a
    href="https://doi.org/10.1002/jcc.23230">10.1002/jcc.23230</a>.
  short: M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational
    Chemistry 34 (2013) 1035–1045.
date_created: 2019-09-30T14:17:17Z
date_updated: 2025-12-05T10:50:08Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/jcc.23230
intvolume: '        34'
language:
- iso: eng
page: 1035-1045
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Computational Chemistry
publication_identifier:
  issn:
  - 0192-8651
publication_status: published
status: public
title: Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent)
  density-functional and many-body perturbation theory
type: journal_article
user_id: '16199'
volume: 34
year: '2013'
...
---
_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. <i>Physical
    Review B</i>. 2013;87(19). doi:<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>
  apa: Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical
    response of stoichiometric and congruent lithium niobate from first-principles
    calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href="https://doi.org/10.1103/PhysRevB.87.195208">https://doi.org/10.1103/PhysRevB.87.195208</a>
  bibtex: '@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response
    of stoichiometric and congruent lithium niobate from first-principles calculations},
    volume={87}, DOI={<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>},
    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.” <i>Physical Review B</i> 87, no. 19 (2013). <a href="https://doi.org/10.1103/PhysRevB.87.195208">https://doi.org/10.1103/PhysRevB.87.195208</a>.
  ieee: 'A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response
    of stoichiometric and congruent lithium niobate from first-principles calculations,”
    <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>.'
  mla: Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium
    Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87,
    no. 19, 195208, American Physical Society, 2013, doi:<a href="https://doi.org/10.1103/PhysRevB.87.195208">10.1103/PhysRevB.87.195208</a>.
  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: '13526'
article_number: '4225'
author:
- first_name: Jens
  full_name: Eberhard, Jens
  last_name: Eberhard
- first_name: Ion
  full_name: Stoll, Ion
  last_name: Stoll
- first_name: Regina
  full_name: Brockhinke, Regina
  last_name: Brockhinke
- first_name: Beate
  full_name: Neumann, Beate
  last_name: Neumann
- first_name: Hans-Georg
  full_name: Stammler, Hans-Georg
  last_name: Stammler
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Eva
  full_name: Rauls, Eva
  last_name: Rauls
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Jochen
  full_name: Mattay, Jochen
  last_name: Mattay
citation:
  ama: 'Eberhard J, Stoll I, Brockhinke R, et al. Structural variety of 5-fluoroarene-2-aminopyrimidine
    in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report
    and overview. <i>CrystEngComm</i>. 2013;15(21). doi:<a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>'
  apa: 'Eberhard, J., Stoll, I., Brockhinke, R., Neumann, B., Stammler, H.-G., Riefer,
    A., Rauls, E., Schmidt, W. G., &#38; Mattay, J. (2013). Structural variety of
    5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine silver(i) coordination
    polymers: progress report and overview. <i>CrystEngComm</i>, <i>15</i>(21), Article
    4225. <a href="https://doi.org/10.1039/c2ce26388b">https://doi.org/10.1039/c2ce26388b</a>'
  bibtex: '@article{Eberhard_Stoll_Brockhinke_Neumann_Stammler_Riefer_Rauls_Schmidt_Mattay_2013,
    title={Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to
    2-aminopyrimidine silver(i) coordination polymers: progress report and overview},
    volume={15}, DOI={<a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>},
    number={214225}, journal={CrystEngComm}, author={Eberhard, Jens and Stoll, Ion
    and Brockhinke, Regina and Neumann, Beate and Stammler, Hans-Georg and Riefer,
    Arthur and Rauls, Eva and Schmidt, Wolf Gero and Mattay, Jochen}, year={2013}
    }'
  chicago: 'Eberhard, Jens, Ion Stoll, Regina Brockhinke, Beate Neumann, Hans-Georg
    Stammler, Arthur Riefer, Eva Rauls, Wolf Gero Schmidt, and Jochen Mattay. “Structural
    Variety of 5-Fluoroarene-2-Aminopyrimidine in Comparison to 2-Aminopyrimidine
    Silver(i) Coordination Polymers: Progress Report and Overview.” <i>CrystEngComm</i>
    15, no. 21 (2013). <a href="https://doi.org/10.1039/c2ce26388b">https://doi.org/10.1039/c2ce26388b</a>.'
  ieee: 'J. Eberhard <i>et al.</i>, “Structural variety of 5-fluoroarene-2-aminopyrimidine
    in comparison to 2-aminopyrimidine silver(i) coordination polymers: progress report
    and overview,” <i>CrystEngComm</i>, vol. 15, no. 21, Art. no. 4225, 2013, doi:
    <a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>.'
  mla: 'Eberhard, Jens, et al. “Structural Variety of 5-Fluoroarene-2-Aminopyrimidine
    in Comparison to 2-Aminopyrimidine Silver(i) Coordination Polymers: Progress Report
    and Overview.” <i>CrystEngComm</i>, vol. 15, no. 21, 4225, 2013, doi:<a href="https://doi.org/10.1039/c2ce26388b">10.1039/c2ce26388b</a>.'
  short: J. Eberhard, I. Stoll, R. Brockhinke, B. Neumann, H.-G. Stammler, A. Riefer,
    E. Rauls, W.G. Schmidt, J. Mattay, CrystEngComm 15 (2013).
date_created: 2019-09-30T14:15:47Z
date_updated: 2025-12-05T10:50:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1039/c2ce26388b
funded_apc: '1'
intvolume: '        15'
issue: '21'
language:
- iso: eng
publication: CrystEngComm
publication_identifier:
  issn:
  - 1466-8033
publication_status: published
status: public
title: 'Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to 2-aminopyrimidine
  silver(i) coordination polymers: progress report and overview'
type: journal_article
user_id: '16199'
volume: 15
year: '2013'
...
---
_id: '13819'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical
    Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85.
    doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>
  apa: Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic
    Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>,
    <i>447</i>, 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>
  bibtex: '@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a
    href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>},
    journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero},
    year={2013}, pages={78–85} }'
  chicago: 'Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure
    and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>
    447 (2013): 78–85. <a href="https://doi.org/10.1080/00150193.2013.821904">https://doi.org/10.1080/00150193.2013.821904</a>.'
  ieee: 'A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure
    and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>,
    vol. 447, pp. 78–85, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.'
  mla: Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.”
    <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href="https://doi.org/10.1080/00150193.2013.821904">10.1080/00150193.2013.821904</a>.
  short: A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.
date_created: 2019-10-15T06:45:01Z
date_updated: 2025-12-16T07:52:52Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1080/00150193.2013.821904
funded_apc: '1'
intvolume: '       447'
language:
- iso: eng
page: 78-85
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations
type: journal_article
user_id: '16199'
volume: 447
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. <i>High Performance Computing in Science
    and Engineering ‘13</i>. Transactions of the High Performance Computing Center,
    Stuttgart. Springer; 2013:93-104. doi:<a href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>'
  apa: Riefer, A., Rohrmüller, M., Landmann, M., Sanna, S., Rauls, E., Vollmers, N.
    J., Hölscher, R., Witte, M., Li, Y., Gerstmann, U., Schindlmayr, A., &#38; 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,
    &#38; M. M. Resch (Eds.), <i>High Performance Computing in Science and Engineering
    ‘13</i> (pp. 93–104). Springer. <a href="https://doi.org/10.1007/978-3-319-02165-2_8">https://doi.org/10.1007/978-3-319-02165-2_8</a>
  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={<a
    href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>},
    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 <i>High Performance Computing in Science and Engineering ‘13</i>, 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. <a
    href="https://doi.org/10.1007/978-3-319-02165-2_8">https://doi.org/10.1007/978-3-319-02165-2_8</a>.'
  ieee: 'A. Riefer <i>et al.</i>, “Lithium niobate dielectric function and second-order
    polarizability tensor from massively parallel ab initio calculations,” in <i>High
    Performance Computing in Science and Engineering ‘13</i>, 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.” <i>High
    Performance Computing in Science and Engineering ‘13</i>, edited by Wolfgang E.
    Nagel et al., Springer, 2013, pp. 93–104, doi:<a href="https://doi.org/10.1007/978-3-319-02165-2_8">10.1007/978-3-319-02165-2_8</a>.
  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: '13546'
author:
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- 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: J.
  full_name: Eberhard, J.
  last_name: Eberhard
- first_name: I.
  full_name: Stoll, I.
  last_name: Stoll
- first_name: J.
  full_name: Mattay, J.
  last_name: Mattay
citation:
  ama: 'Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I)
    based organic semiconductors: Electronic structure and optical response. <i>Physical
    Review B</i>. 2012;85(16). doi:<a href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>'
  apa: 'Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., &#38; Mattay,
    J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic
    structure and optical response. <i>Physical Review B</i>, <i>85</i>(16). <a href="https://doi.org/10.1103/physrevb.85.165202">https://doi.org/10.1103/physrevb.85.165202</a>'
  bibtex: '@article{Riefer_Rauls_Schmidt_Eberhard_Stoll_Mattay_2012, title={2-Aminopyrimidine-silver(I)
    based organic semiconductors: Electronic structure and optical response}, volume={85},
    DOI={<a href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>},
    number={16}, journal={Physical Review B}, author={Riefer, A. and Rauls, E. and
    Schmidt, Wolf Gero and Eberhard, J. and Stoll, I. and Mattay, J.}, year={2012}
    }'
  chicago: 'Riefer, A., E. Rauls, Wolf Gero Schmidt, J. Eberhard, I. Stoll, and J.
    Mattay. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors: Electronic
    Structure and Optical Response.” <i>Physical Review B</i> 85, no. 16 (2012). <a
    href="https://doi.org/10.1103/physrevb.85.165202">https://doi.org/10.1103/physrevb.85.165202</a>.'
  ieee: 'A. Riefer, E. Rauls, W. G. Schmidt, J. Eberhard, I. Stoll, and J. Mattay,
    “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure
    and optical response,” <i>Physical Review B</i>, vol. 85, no. 16, 2012, doi: <a
    href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>.'
  mla: 'Riefer, A., et al. “2-Aminopyrimidine-Silver(I) Based Organic Semiconductors:
    Electronic Structure and Optical Response.” <i>Physical Review B</i>, vol. 85,
    no. 16, 2012, doi:<a href="https://doi.org/10.1103/physrevb.85.165202">10.1103/physrevb.85.165202</a>.'
  short: A. Riefer, E. Rauls, W.G. Schmidt, J. Eberhard, I. Stoll, J. Mattay, Physical
    Review B 85 (2012).
date_created: 2019-09-30T14:53:08Z
date_updated: 2025-12-05T10:45:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.85.165202
intvolume: '        85'
issue: '16'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: '2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure
  and optical response'
type: journal_article
user_id: '16199'
volume: 85
year: '2012'
...
---
_id: '13545'
article_number: '195503'
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
citation:
  ama: 'Landmann M, Rauls E, Schmidt WG. The electronic structure and optical response
    of rutile, anatase and brookite TiO2. <i>Journal of Physics: Condensed Matter</i>.
    2012;24. doi:<a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>'
  apa: 'Landmann, M., Rauls, E., &#38; Schmidt, W. G. (2012). The electronic structure
    and optical response of rutile, anatase and brookite TiO2. <i>Journal of Physics:
    Condensed Matter</i>, <i>24</i>, Article 195503. <a href="https://doi.org/10.1088/0953-8984/24/19/195503">https://doi.org/10.1088/0953-8984/24/19/195503</a>'
  bibtex: '@article{Landmann_Rauls_Schmidt_2012, title={The electronic structure and
    optical response of rutile, anatase and brookite TiO2}, volume={24}, DOI={<a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>},
    number={195503}, journal={Journal of Physics: Condensed Matter}, author={Landmann,
    M and Rauls, E and Schmidt, Wolf Gero}, year={2012} }'
  chicago: 'Landmann, M, E Rauls, and Wolf Gero Schmidt. “The Electronic Structure
    and Optical Response of Rutile, Anatase and Brookite TiO2.” <i>Journal of Physics:
    Condensed Matter</i> 24 (2012). <a href="https://doi.org/10.1088/0953-8984/24/19/195503">https://doi.org/10.1088/0953-8984/24/19/195503</a>.'
  ieee: 'M. Landmann, E. Rauls, and W. G. Schmidt, “The electronic structure and optical
    response of rutile, anatase and brookite TiO2,” <i>Journal of Physics: Condensed
    Matter</i>, vol. 24, Art. no. 195503, 2012, doi: <a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>.'
  mla: 'Landmann, M., et al. “The Electronic Structure and Optical Response of Rutile,
    Anatase and Brookite TiO2.” <i>Journal of Physics: Condensed Matter</i>, vol.
    24, 195503, 2012, doi:<a href="https://doi.org/10.1088/0953-8984/24/19/195503">10.1088/0953-8984/24/19/195503</a>.'
  short: 'M. Landmann, E. Rauls, W.G. Schmidt, Journal of Physics: Condensed Matter
    24 (2012).'
date_created: 2019-09-30T14:51:40Z
date_updated: 2025-12-05T10:45:31Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1088/0953-8984/24/19/195503
intvolume: '        24'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 'Journal of Physics: Condensed Matter'
publication_identifier:
  issn:
  - 0953-8984
  - 1361-648X
publication_status: published
status: public
title: The electronic structure and optical response of rutile, anatase and brookite
  TiO2
type: journal_article
user_id: '16199'
volume: 24
year: '2012'
...
---
_id: '13548'
author:
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
- first_name: Vera
  full_name: Thissen, Vera
  last_name: Thissen
- first_name: Stefan
  full_name: Wippermann, Stefan
  last_name: Wippermann
- first_name: Yves J.
  full_name: Chabal, Yves J.
  last_name: Chabal
- first_name: Guido
  full_name: Grundmeier, Guido
  id: '194'
  last_name: Grundmeier
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Thissen P, Thissen V, Wippermann S, Chabal YJ, Grundmeier G, Schmidt WG. pH-dependent
    structure and energetics of H2O/MgO(100). <i>Surface Science</i>. 2012;606:902-907.
    doi:<a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>
  apa: Thissen, P., Thissen, V., Wippermann, S., Chabal, Y. J., Grundmeier, G., &#38;
    Schmidt, W. G. (2012). pH-dependent structure and energetics of H2O/MgO(100).
    <i>Surface Science</i>, <i>606</i>, 902–907. <a href="https://doi.org/10.1016/j.susc.2012.01.018">https://doi.org/10.1016/j.susc.2012.01.018</a>
  bibtex: '@article{Thissen_Thissen_Wippermann_Chabal_Grundmeier_Schmidt_2012, title={pH-dependent
    structure and energetics of H2O/MgO(100)}, volume={606}, DOI={<a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>},
    journal={Surface Science}, author={Thissen, Peter and Thissen, Vera and Wippermann,
    Stefan and Chabal, Yves J. and Grundmeier, Guido and Schmidt, Wolf Gero}, year={2012},
    pages={902–907} }'
  chicago: 'Thissen, Peter, Vera Thissen, Stefan Wippermann, Yves J. Chabal, Guido
    Grundmeier, and Wolf Gero Schmidt. “PH-Dependent Structure and Energetics of H2O/MgO(100).”
    <i>Surface Science</i> 606 (2012): 902–7. <a href="https://doi.org/10.1016/j.susc.2012.01.018">https://doi.org/10.1016/j.susc.2012.01.018</a>.'
  ieee: 'P. Thissen, V. Thissen, S. Wippermann, Y. J. Chabal, G. Grundmeier, and W.
    G. Schmidt, “pH-dependent structure and energetics of H2O/MgO(100),” <i>Surface
    Science</i>, vol. 606, pp. 902–907, 2012, doi: <a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>.'
  mla: Thissen, Peter, et al. “PH-Dependent Structure and Energetics of H2O/MgO(100).”
    <i>Surface Science</i>, vol. 606, 2012, pp. 902–07, doi:<a href="https://doi.org/10.1016/j.susc.2012.01.018">10.1016/j.susc.2012.01.018</a>.
  short: P. Thissen, V. Thissen, S. Wippermann, Y.J. Chabal, G. Grundmeier, W.G. Schmidt,
    Surface Science 606 (2012) 902–907.
date_created: 2019-09-30T14:54:38Z
date_updated: 2025-12-05T10:44:50Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '2'
- _id: '165'
- _id: '302'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2012.01.018
intvolume: '       606'
language:
- iso: eng
page: 902-907
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: pH-dependent structure and energetics of H2O/MgO(100)
type: journal_article
user_id: '16199'
volume: 606
year: '2012'
...
---
_id: '13542'
author:
- first_name: Peter
  full_name: Thissen, Peter
  last_name: Thissen
- first_name: Tatiana
  full_name: Peixoto, Tatiana
  last_name: Peixoto
- first_name: Roberto C.
  full_name: Longo, Roberto C.
  last_name: Longo
- first_name: Weina
  full_name: Peng, Weina
  last_name: Peng
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Kyeongjae
  full_name: Cho, Kyeongjae
  last_name: Cho
- first_name: Yves J.
  full_name: Chabal, Yves J.
  last_name: Chabal
citation:
  ama: Thissen P, Peixoto T, Longo RC, et al. Activation of Surface Hydroxyl Groups
    by Modification of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical
    Society</i>. 2012;134:8869-8874. doi:<a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>
  apa: Thissen, P., Peixoto, T., Longo, R. C., Peng, W., Schmidt, W. G., Cho, K.,
    &#38; Chabal, Y. J. (2012). Activation of Surface Hydroxyl Groups by Modification
    of H-Terminated Si(111) Surfaces. <i>Journal of the American Chemical Society</i>,
    <i>134</i>, 8869–8874. <a href="https://doi.org/10.1021/ja300270w">https://doi.org/10.1021/ja300270w</a>
  bibtex: '@article{Thissen_Peixoto_Longo_Peng_Schmidt_Cho_Chabal_2012, title={Activation
    of Surface Hydroxyl Groups by Modification of H-Terminated Si(111) Surfaces},
    volume={134}, DOI={<a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>},
    journal={Journal of the American Chemical Society}, author={Thissen, Peter and
    Peixoto, Tatiana and Longo, Roberto C. and Peng, Weina and Schmidt, Wolf Gero
    and Cho, Kyeongjae and Chabal, Yves J.}, year={2012}, pages={8869–8874} }'
  chicago: 'Thissen, Peter, Tatiana Peixoto, Roberto C. Longo, Weina Peng, Wolf Gero
    Schmidt, Kyeongjae Cho, and Yves J. Chabal. “Activation of Surface Hydroxyl Groups
    by Modification of H-Terminated Si(111) Surfaces.” <i>Journal of the American
    Chemical Society</i> 134 (2012): 8869–74. <a href="https://doi.org/10.1021/ja300270w">https://doi.org/10.1021/ja300270w</a>.'
  ieee: 'P. Thissen <i>et al.</i>, “Activation of Surface Hydroxyl Groups by Modification
    of H-Terminated Si(111) Surfaces,” <i>Journal of the American Chemical Society</i>,
    vol. 134, pp. 8869–8874, 2012, doi: <a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>.'
  mla: Thissen, Peter, et al. “Activation of Surface Hydroxyl Groups by Modification
    of H-Terminated Si(111) Surfaces.” <i>Journal of the American Chemical Society</i>,
    vol. 134, 2012, pp. 8869–74, doi:<a href="https://doi.org/10.1021/ja300270w">10.1021/ja300270w</a>.
  short: P. Thissen, T. Peixoto, R.C. Longo, W. Peng, W.G. Schmidt, K. Cho, Y.J. Chabal,
    Journal of the American Chemical Society 134 (2012) 8869–8874.
date_created: 2019-09-30T14:46:39Z
date_updated: 2025-12-05T10:46:09Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1021/ja300270w
intvolume: '       134'
language:
- iso: eng
page: 8869-8874
publication: Journal of the American Chemical Society
publication_identifier:
  issn:
  - 0002-7863
  - 1520-5126
publication_status: published
status: public
title: Activation of Surface Hydroxyl Groups by Modification of H-Terminated Si(111)
  Surfaces
type: journal_article
user_id: '16199'
volume: 134
year: '2012'
...
---
_id: '13543'
author:
- 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: T.
  full_name: Pertram, T.
  last_name: Pertram
- first_name: K.
  full_name: Wandelt, K.
  last_name: Wandelt
citation:
  ama: Rauls E, Schmidt WG, Pertram T, Wandelt K. Interplay between metal-free phthalocyanine
    molecules and Au(110) substrates. <i>Surface Science</i>. 2012;606:1120-1125.
    doi:<a href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>
  apa: Rauls, E., Schmidt, W. G., Pertram, T., &#38; Wandelt, K. (2012). Interplay
    between metal-free phthalocyanine molecules and Au(110) substrates. <i>Surface
    Science</i>, <i>606</i>, 1120–1125. <a href="https://doi.org/10.1016/j.susc.2012.03.010">https://doi.org/10.1016/j.susc.2012.03.010</a>
  bibtex: '@article{Rauls_Schmidt_Pertram_Wandelt_2012, title={Interplay between metal-free
    phthalocyanine molecules and Au(110) substrates}, volume={606}, DOI={<a href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>},
    journal={Surface Science}, author={Rauls, E. and Schmidt, Wolf Gero and Pertram,
    T. and Wandelt, K.}, year={2012}, pages={1120–1125} }'
  chicago: 'Rauls, E., Wolf Gero Schmidt, T. Pertram, and K. Wandelt. “Interplay between
    Metal-Free Phthalocyanine Molecules and Au(110) Substrates.” <i>Surface Science</i>
    606 (2012): 1120–25. <a href="https://doi.org/10.1016/j.susc.2012.03.010">https://doi.org/10.1016/j.susc.2012.03.010</a>.'
  ieee: 'E. Rauls, W. G. Schmidt, T. Pertram, and K. Wandelt, “Interplay between metal-free
    phthalocyanine molecules and Au(110) substrates,” <i>Surface Science</i>, vol.
    606, pp. 1120–1125, 2012, doi: <a href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>.'
  mla: Rauls, E., et al. “Interplay between Metal-Free Phthalocyanine Molecules and
    Au(110) Substrates.” <i>Surface Science</i>, vol. 606, 2012, pp. 1120–25, doi:<a
    href="https://doi.org/10.1016/j.susc.2012.03.010">10.1016/j.susc.2012.03.010</a>.
  short: E. Rauls, W.G. Schmidt, T. Pertram, K. Wandelt, Surface Science 606 (2012)
    1120–1125.
date_created: 2019-09-30T14:47:52Z
date_updated: 2025-12-05T10:45:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1016/j.susc.2012.03.010
intvolume: '       606'
language:
- iso: eng
page: 1120-1125
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Surface Science
publication_identifier:
  issn:
  - 0039-6028
publication_status: published
status: public
title: Interplay between metal-free phthalocyanine molecules and Au(110) substrates
type: journal_article
user_id: '16199'
volume: 606
year: '2012'
...
---
_id: '13560'
author:
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Hölscher R, Sanna S, Schmidt WG. Adsorption of OH and H at the LiNbO3(0001)
    surface. <i>physica status solidi (c)</i>. 2012;9(6):1361-1365. doi:<a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>
  apa: Hölscher, R., Sanna, S., &#38; Schmidt, W. G. (2012). Adsorption of OH and
    H at the LiNbO3(0001) surface. <i>Physica Status Solidi (c)</i>, <i>9</i>(6),
    1361–1365. <a href="https://doi.org/10.1002/pssc.201100534">https://doi.org/10.1002/pssc.201100534</a>
  bibtex: '@article{Hölscher_Sanna_Schmidt_2012, title={Adsorption of OH and H at
    the LiNbO3(0001) surface}, volume={9}, DOI={<a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>},
    number={6}, journal={physica status solidi (c)}, author={Hölscher, R. and Sanna,
    S. and Schmidt, Wolf Gero}, year={2012}, pages={1361–1365} }'
  chicago: 'Hölscher, R., S. Sanna, and Wolf Gero Schmidt. “Adsorption of OH and H
    at the LiNbO3(0001) Surface.” <i>Physica Status Solidi (c)</i> 9, no. 6 (2012):
    1361–65. <a href="https://doi.org/10.1002/pssc.201100534">https://doi.org/10.1002/pssc.201100534</a>.'
  ieee: 'R. Hölscher, S. Sanna, and W. G. Schmidt, “Adsorption of OH and H at the
    LiNbO3(0001) surface,” <i>physica status solidi (c)</i>, vol. 9, no. 6, pp. 1361–1365,
    2012, doi: <a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>.'
  mla: Hölscher, R., et al. “Adsorption of OH and H at the LiNbO3(0001) Surface.”
    <i>Physica Status Solidi (c)</i>, vol. 9, no. 6, 2012, pp. 1361–65, doi:<a href="https://doi.org/10.1002/pssc.201100534">10.1002/pssc.201100534</a>.
  short: R. Hölscher, S. Sanna, W.G. Schmidt, Physica Status Solidi (c) 9 (2012) 1361–1365.
date_created: 2019-10-01T08:46:37Z
date_updated: 2025-12-05T10:44:11Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1002/pssc.201100534
intvolume: '         9'
issue: '6'
language:
- iso: eng
page: 1361-1365
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (c)
publication_identifier:
  issn:
  - 1862-6351
publication_status: published
status: public
title: Adsorption of OH and H at the LiNbO3(0001) surface
type: journal_article
user_id: '16199'
volume: 9
year: '2012'
...
---
_id: '13539'
author:
- first_name: S.
  full_name: Rode, S.
  last_name: Rode
- first_name: R.
  full_name: Hölscher, R.
  last_name: Hölscher
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: S.
  full_name: Klassen, S.
  last_name: Klassen
- first_name: K.
  full_name: Kobayashi, K.
  last_name: Kobayashi
- first_name: H.
  full_name: Yamada, H.
  last_name: Yamada
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: A.
  full_name: Kühnle, A.
  last_name: Kühnle
citation:
  ama: Rode S, Hölscher R, Sanna S, et al. Atomic-resolution imaging of the polar
    (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force
    microscopy. <i>Physical Review B</i>. 2012;86(7). doi:<a href="https://doi.org/10.1103/physrevb.86.075468">10.1103/physrevb.86.075468</a>
  apa: Rode, S., Hölscher, R., Sanna, S., Klassen, S., Kobayashi, K., Yamada, H.,
    Schmidt, W. G., &#38; Kühnle, A. (2012). Atomic-resolution imaging of the polar
    (0001¯) surface of LiNbO3in aqueous solution by frequency modulation atomic force
    microscopy. <i>Physical Review B</i>, <i>86</i>(7). <a href="https://doi.org/10.1103/physrevb.86.075468">https://doi.org/10.1103/physrevb.86.075468</a>
  bibtex: '@article{Rode_Hölscher_Sanna_Klassen_Kobayashi_Yamada_Schmidt_Kühnle_2012,
    title={Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous
    solution by frequency modulation atomic force microscopy}, volume={86}, DOI={<a
    href="https://doi.org/10.1103/physrevb.86.075468">10.1103/physrevb.86.075468</a>},
    number={7}, journal={Physical Review B}, author={Rode, S. and Hölscher, R. and
    Sanna, S. and Klassen, S. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero
    and Kühnle, A.}, year={2012} }'
  chicago: Rode, S., R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, Wolf
    Gero Schmidt, and A. Kühnle. “Atomic-Resolution Imaging of the Polar (0001¯) Surface
    of LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.”
    <i>Physical Review B</i> 86, no. 7 (2012). <a href="https://doi.org/10.1103/physrevb.86.075468">https://doi.org/10.1103/physrevb.86.075468</a>.
  ieee: 'S. Rode <i>et al.</i>, “Atomic-resolution imaging of the polar (0001¯) surface
    of LiNbO3in aqueous solution by frequency modulation atomic force microscopy,”
    <i>Physical Review B</i>, vol. 86, no. 7, 2012, doi: <a href="https://doi.org/10.1103/physrevb.86.075468">10.1103/physrevb.86.075468</a>.'
  mla: Rode, S., et al. “Atomic-Resolution Imaging of the Polar (0001¯) Surface of
    LiNbO3in Aqueous Solution by Frequency Modulation Atomic Force Microscopy.” <i>Physical
    Review B</i>, vol. 86, no. 7, 2012, doi:<a href="https://doi.org/10.1103/physrevb.86.075468">10.1103/physrevb.86.075468</a>.
  short: S. Rode, R. Hölscher, S. Sanna, S. Klassen, K. Kobayashi, H. Yamada, W.G.
    Schmidt, A. Kühnle, Physical Review B 86 (2012).
date_created: 2019-09-30T14:41:52Z
date_updated: 2025-12-05T10:46:56Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.86.075468
intvolume: '        86'
issue: '7'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Atomic-resolution imaging of the polar (0001¯) surface of LiNbO3in aqueous
  solution by frequency modulation atomic force microscopy
type: journal_article
user_id: '16199'
volume: 86
year: '2012'
...
---
_id: '13534'
author:
- first_name: Simone
  full_name: Wall, Simone
  last_name: Wall
- first_name: Boris
  full_name: Krenzer, Boris
  last_name: Krenzer
- first_name: Stefan
  full_name: Wippermann, Stefan
  last_name: Wippermann
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Friedrich
  full_name: Klasing, Friedrich
  last_name: Klasing
- first_name: Anja
  full_name: Hanisch-Blicharski, Anja
  last_name: Hanisch-Blicharski
- first_name: Martin
  full_name: Kammler, Martin
  last_name: Kammler
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Michael
  full_name: Horn-von Hoegen, Michael
  last_name: Horn-von Hoegen
citation:
  ama: Wall S, Krenzer B, Wippermann S, et al. Atomistic Picture of Charge Density
    Wave Formation at Surfaces. <i>Physical Review Letters</i>. 2012;109(18). doi:<a
    href="https://doi.org/10.1103/physrevlett.109.186101">10.1103/physrevlett.109.186101</a>
  apa: Wall, S., Krenzer, B., Wippermann, S., Sanna, S., Klasing, F., Hanisch-Blicharski,
    A., Kammler, M., Schmidt, W. G., &#38; Horn-von Hoegen, M. (2012). Atomistic Picture
    of Charge Density Wave Formation at Surfaces. <i>Physical Review Letters</i>,
    <i>109</i>(18). <a href="https://doi.org/10.1103/physrevlett.109.186101">https://doi.org/10.1103/physrevlett.109.186101</a>
  bibtex: '@article{Wall_Krenzer_Wippermann_Sanna_Klasing_Hanisch-Blicharski_Kammler_Schmidt_Horn-von Hoegen_2012,
    title={Atomistic Picture of Charge Density Wave Formation at Surfaces}, volume={109},
    DOI={<a href="https://doi.org/10.1103/physrevlett.109.186101">10.1103/physrevlett.109.186101</a>},
    number={18}, journal={Physical Review Letters}, author={Wall, Simone and Krenzer,
    Boris and Wippermann, Stefan and Sanna, Simone and Klasing, Friedrich and Hanisch-Blicharski,
    Anja and Kammler, Martin and Schmidt, Wolf Gero and Horn-von Hoegen, Michael},
    year={2012} }'
  chicago: Wall, Simone, Boris Krenzer, Stefan Wippermann, Simone Sanna, Friedrich
    Klasing, Anja Hanisch-Blicharski, Martin Kammler, Wolf Gero Schmidt, and Michael
    Horn-von Hoegen. “Atomistic Picture of Charge Density Wave Formation at Surfaces.”
    <i>Physical Review Letters</i> 109, no. 18 (2012). <a href="https://doi.org/10.1103/physrevlett.109.186101">https://doi.org/10.1103/physrevlett.109.186101</a>.
  ieee: 'S. Wall <i>et al.</i>, “Atomistic Picture of Charge Density Wave Formation
    at Surfaces,” <i>Physical Review Letters</i>, vol. 109, no. 18, 2012, doi: <a
    href="https://doi.org/10.1103/physrevlett.109.186101">10.1103/physrevlett.109.186101</a>.'
  mla: Wall, Simone, et al. “Atomistic Picture of Charge Density Wave Formation at
    Surfaces.” <i>Physical Review Letters</i>, vol. 109, no. 18, 2012, doi:<a href="https://doi.org/10.1103/physrevlett.109.186101">10.1103/physrevlett.109.186101</a>.
  short: S. Wall, B. Krenzer, S. Wippermann, S. Sanna, F. Klasing, A. Hanisch-Blicharski,
    M. Kammler, W.G. Schmidt, M. Horn-von Hoegen, Physical Review Letters 109 (2012).
date_created: 2019-09-30T14:30:43Z
date_updated: 2025-12-05T10:48:24Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevlett.109.186101
intvolume: '       109'
issue: '18'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Letters
publication_identifier:
  issn:
  - 0031-9007
  - 1079-7114
publication_status: published
status: public
title: Atomistic Picture of Charge Density Wave Formation at Surfaces
type: journal_article
user_id: '16199'
volume: 109
year: '2012'
...
---
_id: '13536'
author:
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Alexander V.
  full_name: Gavrilenko, Alexander V.
  last_name: Gavrilenko
- 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, Gavrilenko AV, Schmidt WG. Linear and nonlinear optical
    response of LiNbO3 calculated from first principles. <i>IEEE Transactions on Ultrasonics,
    Ferroelectrics, and Frequency Control</i>. 2012;59(9):1929-1933. doi:<a href="https://doi.org/10.1109/tuffc.2012.2409">10.1109/tuffc.2012.2409</a>
  apa: Riefer, A., Sanna, S., Gavrilenko, A. V., &#38; Schmidt, W. G. (2012). Linear
    and nonlinear optical response of LiNbO3 calculated from first principles. <i>IEEE
    Transactions on Ultrasonics, Ferroelectrics, and Frequency Control</i>, <i>59</i>(9),
    1929–1933. <a href="https://doi.org/10.1109/tuffc.2012.2409">https://doi.org/10.1109/tuffc.2012.2409</a>
  bibtex: '@article{Riefer_Sanna_Gavrilenko_Schmidt_2012, title={Linear and nonlinear
    optical response of LiNbO3 calculated from first principles}, volume={59}, DOI={<a
    href="https://doi.org/10.1109/tuffc.2012.2409">10.1109/tuffc.2012.2409</a>}, number={9},
    journal={IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control},
    author={Riefer, Arthur and Sanna, Simone and Gavrilenko, Alexander V. and Schmidt,
    Wolf Gero}, year={2012}, pages={1929–1933} }'
  chicago: 'Riefer, Arthur, Simone Sanna, Alexander V. Gavrilenko, and Wolf Gero Schmidt.
    “Linear and Nonlinear Optical Response of LiNbO3 Calculated from First Principles.”
    <i>IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control</i>
    59, no. 9 (2012): 1929–33. <a href="https://doi.org/10.1109/tuffc.2012.2409">https://doi.org/10.1109/tuffc.2012.2409</a>.'
  ieee: 'A. Riefer, S. Sanna, A. V. Gavrilenko, and W. G. Schmidt, “Linear and nonlinear
    optical response of LiNbO3 calculated from first principles,” <i>IEEE Transactions
    on Ultrasonics, Ferroelectrics, and Frequency Control</i>, vol. 59, no. 9, pp.
    1929–1933, 2012, doi: <a href="https://doi.org/10.1109/tuffc.2012.2409">10.1109/tuffc.2012.2409</a>.'
  mla: Riefer, Arthur, et al. “Linear and Nonlinear Optical Response of LiNbO3 Calculated
    from First Principles.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics, and
    Frequency Control</i>, vol. 59, no. 9, 2012, pp. 1929–33, doi:<a href="https://doi.org/10.1109/tuffc.2012.2409">10.1109/tuffc.2012.2409</a>.
  short: A. Riefer, S. Sanna, A.V. Gavrilenko, W.G. Schmidt, IEEE Transactions on
    Ultrasonics, Ferroelectrics, and Frequency Control 59 (2012) 1929–1933.
date_created: 2019-09-30T14:36:41Z
date_updated: 2025-12-05T10:47:36Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1109/tuffc.2012.2409
intvolume: '        59'
issue: '9'
language:
- iso: eng
page: 1929-1933
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control
publication_identifier:
  issn:
  - 0885-3010
publication_status: published
status: public
title: Linear and nonlinear optical response of LiNbO3 calculated from first principles
type: journal_article
user_id: '16199'
volume: 59
year: '2012'
...
---
_id: '13541'
author:
- first_name: M.
  full_name: Landmann, M.
  last_name: Landmann
- first_name: T.
  full_name: Köhler, T.
  last_name: Köhler
- first_name: S.
  full_name: Köppen, S.
  last_name: Köppen
- first_name: E.
  full_name: Rauls, E.
  last_name: Rauls
- first_name: T.
  full_name: Frauenheim, T.
  last_name: Frauenheim
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Landmann M, Köhler T, Köppen S, Rauls E, Frauenheim T, Schmidt WG. Fingerprints
    of order and disorder in the electronic and optical properties of crystalline
    and amorphous TiO2. <i>Physical Review B</i>. 2012;86(6). doi:<a href="https://doi.org/10.1103/physrevb.86.064201">10.1103/physrevb.86.064201</a>
  apa: Landmann, M., Köhler, T., Köppen, S., Rauls, E., Frauenheim, T., &#38; Schmidt,
    W. G. (2012). Fingerprints of order and disorder in the electronic and optical
    properties of crystalline and amorphous TiO2. <i>Physical Review B</i>, <i>86</i>(6).
    <a href="https://doi.org/10.1103/physrevb.86.064201">https://doi.org/10.1103/physrevb.86.064201</a>
  bibtex: '@article{Landmann_Köhler_Köppen_Rauls_Frauenheim_Schmidt_2012, title={Fingerprints
    of order and disorder in the electronic and optical properties of crystalline
    and amorphous TiO2}, volume={86}, DOI={<a href="https://doi.org/10.1103/physrevb.86.064201">10.1103/physrevb.86.064201</a>},
    number={6}, journal={Physical Review B}, author={Landmann, M. and Köhler, T. and
    Köppen, S. and Rauls, E. and Frauenheim, T. and Schmidt, Wolf Gero}, year={2012}
    }'
  chicago: Landmann, M., T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and Wolf Gero
    Schmidt. “Fingerprints of Order and Disorder in the Electronic and Optical Properties
    of Crystalline and Amorphous TiO2.” <i>Physical Review B</i> 86, no. 6 (2012).
    <a href="https://doi.org/10.1103/physrevb.86.064201">https://doi.org/10.1103/physrevb.86.064201</a>.
  ieee: 'M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, and W. G. Schmidt,
    “Fingerprints of order and disorder in the electronic and optical properties of
    crystalline and amorphous TiO2,” <i>Physical Review B</i>, vol. 86, no. 6, 2012,
    doi: <a href="https://doi.org/10.1103/physrevb.86.064201">10.1103/physrevb.86.064201</a>.'
  mla: Landmann, M., et al. “Fingerprints of Order and Disorder in the Electronic
    and Optical Properties of Crystalline and Amorphous TiO2.” <i>Physical Review
    B</i>, vol. 86, no. 6, 2012, doi:<a href="https://doi.org/10.1103/physrevb.86.064201">10.1103/physrevb.86.064201</a>.
  short: M. Landmann, T. Köhler, S. Köppen, E. Rauls, T. Frauenheim, W.G. Schmidt,
    Physical Review B 86 (2012).
date_created: 2019-09-30T14:44:41Z
date_updated: 2025-12-05T10:46:28Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1103/physrevb.86.064201
intvolume: '        86'
issue: '6'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review B
publication_identifier:
  issn:
  - 1098-0121
  - 1550-235X
publication_status: published
status: public
title: Fingerprints of order and disorder in the electronic and optical properties
  of crystalline and amorphous TiO2
type: journal_article
user_id: '16199'
volume: 86
year: '2012'
...
---
_id: '13531'
author:
- first_name: Christian
  full_name: Schmidt, Christian
  last_name: Schmidt
- first_name: Tobias
  full_name: Breuer, Tobias
  last_name: Breuer
- first_name: Stefan
  full_name: Wippermann, Stefan
  last_name: Wippermann
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Gregor
  full_name: Witte, Gregor
  last_name: Witte
citation:
  ama: Schmidt C, Breuer T, Wippermann S, Schmidt WG, Witte G. Substrate Induced Thermal
    Decomposition of Perfluoro-Pentacene Thin Films on the Coinage Metals. <i>The
    Journal of Physical Chemistry C</i>. 2012;116:24098-24106. doi:<a href="https://doi.org/10.1021/jp307316r">10.1021/jp307316r</a>
  apa: Schmidt, C., Breuer, T., Wippermann, S., Schmidt, W. G., &#38; Witte, G. (2012).
    Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the
    Coinage Metals. <i>The Journal of Physical Chemistry C</i>, <i>116</i>, 24098–24106.
    <a href="https://doi.org/10.1021/jp307316r">https://doi.org/10.1021/jp307316r</a>
  bibtex: '@article{Schmidt_Breuer_Wippermann_Schmidt_Witte_2012, title={Substrate
    Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage
    Metals}, volume={116}, DOI={<a href="https://doi.org/10.1021/jp307316r">10.1021/jp307316r</a>},
    journal={The Journal of Physical Chemistry C}, author={Schmidt, Christian and
    Breuer, Tobias and Wippermann, Stefan and Schmidt, Wolf Gero and Witte, Gregor},
    year={2012}, pages={24098–24106} }'
  chicago: 'Schmidt, Christian, Tobias Breuer, Stefan Wippermann, Wolf Gero Schmidt,
    and Gregor Witte. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene
    Thin Films on the Coinage Metals.” <i>The Journal of Physical Chemistry C</i>
    116 (2012): 24098–106. <a href="https://doi.org/10.1021/jp307316r">https://doi.org/10.1021/jp307316r</a>.'
  ieee: 'C. Schmidt, T. Breuer, S. Wippermann, W. G. Schmidt, and G. Witte, “Substrate
    Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on the Coinage
    Metals,” <i>The Journal of Physical Chemistry C</i>, vol. 116, pp. 24098–24106,
    2012, doi: <a href="https://doi.org/10.1021/jp307316r">10.1021/jp307316r</a>.'
  mla: Schmidt, Christian, et al. “Substrate Induced Thermal Decomposition of Perfluoro-Pentacene
    Thin Films on the Coinage Metals.” <i>The Journal of Physical Chemistry C</i>,
    vol. 116, 2012, pp. 24098–106, doi:<a href="https://doi.org/10.1021/jp307316r">10.1021/jp307316r</a>.
  short: C. Schmidt, T. Breuer, S. Wippermann, W.G. Schmidt, G. Witte, The Journal
    of Physical Chemistry C 116 (2012) 24098–24106.
date_created: 2019-09-30T14:24:41Z
date_updated: 2025-12-05T10:48:55Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/jp307316r
intvolume: '       116'
language:
- iso: eng
page: 24098-24106
project:
- _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: Substrate Induced Thermal Decomposition of Perfluoro-Pentacene Thin Films on
  the Coinage Metals
type: journal_article
user_id: '16199'
volume: 116
year: '2012'
...
---
_id: '13535'
author:
- first_name: S.
  full_name: Sanna, S.
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Sanna S, Schmidt WG. Ferroelectric phase transition in LiNbO3: Insights from
    molecular dynamics. <i>IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency
    Control</i>. 2012;59(9):1925-1928. doi:<a href="https://doi.org/10.1109/tuffc.2012.2408">10.1109/tuffc.2012.2408</a>'
  apa: 'Sanna, S., &#38; Schmidt, W. G. (2012). Ferroelectric phase transition in
    LiNbO3: Insights from molecular dynamics. <i>IEEE Transactions on Ultrasonics,
    Ferroelectrics and Frequency Control</i>, <i>59</i>(9), 1925–1928. <a href="https://doi.org/10.1109/tuffc.2012.2408">https://doi.org/10.1109/tuffc.2012.2408</a>'
  bibtex: '@article{Sanna_Schmidt_2012, title={Ferroelectric phase transition in LiNbO3:
    Insights from molecular dynamics}, volume={59}, DOI={<a href="https://doi.org/10.1109/tuffc.2012.2408">10.1109/tuffc.2012.2408</a>},
    number={9}, journal={IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency
    Control}, author={Sanna, S. and Schmidt, Wolf Gero}, year={2012}, pages={1925–1928}
    }'
  chicago: 'Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3:
    Insights from Molecular Dynamics.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics
    and Frequency Control</i> 59, no. 9 (2012): 1925–28. <a href="https://doi.org/10.1109/tuffc.2012.2408">https://doi.org/10.1109/tuffc.2012.2408</a>.'
  ieee: 'S. Sanna and W. G. Schmidt, “Ferroelectric phase transition in LiNbO3: Insights
    from molecular dynamics,” <i>IEEE Transactions on Ultrasonics, Ferroelectrics
    and Frequency Control</i>, vol. 59, no. 9, pp. 1925–1928, 2012, doi: <a href="https://doi.org/10.1109/tuffc.2012.2408">10.1109/tuffc.2012.2408</a>.'
  mla: 'Sanna, S., and Wolf Gero Schmidt. “Ferroelectric Phase Transition in LiNbO3:
    Insights from Molecular Dynamics.” <i>IEEE Transactions on Ultrasonics, Ferroelectrics
    and Frequency Control</i>, vol. 59, no. 9, 2012, pp. 1925–28, doi:<a href="https://doi.org/10.1109/tuffc.2012.2408">10.1109/tuffc.2012.2408</a>.'
  short: S. Sanna, W.G. Schmidt, IEEE Transactions on Ultrasonics, Ferroelectrics
    and Frequency Control 59 (2012) 1925–1928.
date_created: 2019-09-30T14:32:33Z
date_updated: 2025-12-05T10:47:57Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1109/tuffc.2012.2408
intvolume: '        59'
issue: '9'
language:
- iso: eng
page: 1925-1928
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: IEEE Transactions on Ultrasonics, Ferroelectrics and Frequency Control
publication_identifier:
  issn:
  - 0885-3010
publication_status: published
status: public
title: 'Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics'
type: journal_article
user_id: '16199'
volume: 59
year: '2012'
...