---
_id: '37711'
abstract:
- lang: eng
  text: <jats:title>Abstract</jats:title><jats:p>Polarons influence decisively the
    performance of lithium niobate for optical applications. In this work, the formation
    of (defect) bound polarons in lithium niobate is studied by ab initio molecular
    dynamics. The calculations show a broad scatter of polaron formation times. Rising
    temperature increases the share of trajectories with long formation times, which
    leads to an overall increase of the average formation time with temperature. However,
    even at elevated temperatures, the average formation time does not exceed the
    value of 100 femtoseconds, i.e., a value close to the time measured for free,
    i.e., self-trapped polarons. Analyzing individual trajectories, it is found that
    the time required for the structural relaxation of the polarons depends sensitively
    on the excitation of the lithium niobate high-frequency phonon modes and their
    phase relation.</jats:p>
author:
- first_name: Marvin
  full_name: Krenz, Marvin
  id: '52309'
  last_name: Krenz
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: Krenz M, Gerstmann U, Schmidt WG. Bound polaron formation in lithium niobate
    from ab initio molecular dynamics. <i>Applied Physics A</i>. 2022;128:480. doi:<a
    href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>
  apa: Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2022). Bound polaron formation
    in lithium niobate from ab initio molecular dynamics. <i>Applied Physics A</i>,
    <i>128</i>, 480. <a href="https://doi.org/10.1007/s00339-022-05577-y">https://doi.org/10.1007/s00339-022-05577-y</a>
  bibtex: '@article{Krenz_Gerstmann_Schmidt_2022, title={Bound polaron formation in
    lithium niobate from ab initio molecular dynamics}, volume={128}, DOI={<a href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>},
    journal={Applied Physics A}, publisher={Springer Science and Business Media LLC},
    author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022},
    pages={480} }'
  chicago: 'Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Bound Polaron Formation
    in Lithium Niobate from Ab Initio Molecular Dynamics.” <i>Applied Physics A</i>
    128 (2022): 480. <a href="https://doi.org/10.1007/s00339-022-05577-y">https://doi.org/10.1007/s00339-022-05577-y</a>.'
  ieee: 'M. Krenz, U. Gerstmann, and W. G. Schmidt, “Bound polaron formation in lithium
    niobate from ab initio molecular dynamics,” <i>Applied Physics A</i>, vol. 128,
    p. 480, 2022, doi: <a href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>.'
  mla: Krenz, Marvin, et al. “Bound Polaron Formation in Lithium Niobate from Ab Initio
    Molecular Dynamics.” <i>Applied Physics A</i>, vol. 128, Springer Science and
    Business Media LLC, 2022, p. 480, doi:<a href="https://doi.org/10.1007/s00339-022-05577-y">10.1007/s00339-022-05577-y</a>.
  short: M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.
date_created: 2023-01-20T11:18:44Z
date_updated: 2023-04-21T11:06:37Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1007/s00339-022-05577-y
intvolume: '       128'
keyword:
- General Materials Science
- General Chemistry
language:
- iso: eng
page: '480'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
  name: 'TRR 142: TRR 142'
- _id: '55'
  name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '54'
  name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '166'
  name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
  name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: Applied Physics A
publication_identifier:
  issn:
  - 0947-8396
  - 1432-0630
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Bound polaron formation in lithium niobate from ab initio molecular dynamics
type: journal_article
user_id: '171'
volume: 128
year: '2022'
...
---
_id: '13686'
author:
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: K.
  full_name: Seino, K.
  last_name: Seino
- first_name: M.
  full_name: Preuss, M.
  last_name: Preuss
- first_name: A.
  full_name: Hermann, A.
  last_name: Hermann
- first_name: F.
  full_name: Ortmann, F.
  last_name: Ortmann
- first_name: F.
  full_name: Bechstedt, F.
  last_name: Bechstedt
citation:
  ama: 'Schmidt WG, Seino K, Preuss M, Hermann A, Ortmann F, Bechstedt F. Organic
    molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and
    dispersion interaction. <i>Applied Physics A</i>. 2006;85:387-397. doi:<a href="https://doi.org/10.1007/s00339-006-3691-0">10.1007/s00339-006-3691-0</a>'
  apa: 'Schmidt, W. G., Seino, K., Preuss, M., Hermann, A., Ortmann, F., &#38; Bechstedt,
    F. (2006). Organic molecule adsorption on solid surfaces: chemical bonding, mutual
    polarisation and dispersion interaction. <i>Applied Physics A</i>, <i>85</i>,
    387–397. <a href="https://doi.org/10.1007/s00339-006-3691-0">https://doi.org/10.1007/s00339-006-3691-0</a>'
  bibtex: '@article{Schmidt_Seino_Preuss_Hermann_Ortmann_Bechstedt_2006, title={Organic
    molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and
    dispersion interaction}, volume={85}, DOI={<a href="https://doi.org/10.1007/s00339-006-3691-0">10.1007/s00339-006-3691-0</a>},
    journal={Applied Physics A}, author={Schmidt, Wolf Gero and Seino, K. and Preuss,
    M. and Hermann, A. and Ortmann, F. and Bechstedt, F.}, year={2006}, pages={387–397}
    }'
  chicago: 'Schmidt, Wolf Gero, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F.
    Bechstedt. “Organic Molecule Adsorption on Solid Surfaces: Chemical Bonding, Mutual
    Polarisation and Dispersion Interaction.” <i>Applied Physics A</i> 85 (2006):
    387–97. <a href="https://doi.org/10.1007/s00339-006-3691-0">https://doi.org/10.1007/s00339-006-3691-0</a>.'
  ieee: 'W. G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, and F. Bechstedt,
    “Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation
    and dispersion interaction,” <i>Applied Physics A</i>, vol. 85, pp. 387–397, 2006,
    doi: <a href="https://doi.org/10.1007/s00339-006-3691-0">10.1007/s00339-006-3691-0</a>.'
  mla: 'Schmidt, Wolf Gero, et al. “Organic Molecule Adsorption on Solid Surfaces:
    Chemical Bonding, Mutual Polarisation and Dispersion Interaction.” <i>Applied
    Physics A</i>, vol. 85, 2006, pp. 387–97, doi:<a href="https://doi.org/10.1007/s00339-006-3691-0">10.1007/s00339-006-3691-0</a>.'
  short: W.G. Schmidt, K. Seino, M. Preuss, A. Hermann, F. Ortmann, F. Bechstedt,
    Applied Physics A 85 (2006) 387–397.
date_created: 2019-10-09T10:51:04Z
date_updated: 2025-12-05T13:03:07Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1007/s00339-006-3691-0
intvolume: '        85'
language:
- iso: eng
page: 387-397
publication: Applied Physics A
publication_identifier:
  issn:
  - 0947-8396
  - 1432-0630
publication_status: published
status: public
title: 'Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation
  and dispersion interaction'
type: journal_article
user_id: '16199'
volume: 85
year: '2006'
...
---
_id: '13739'
author:
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Schmidt WG. III-V compound semiconductor (001) surfaces. <i>Applied Physics
    A: Materials Science &#38; Processing</i>. 2002;75:89-99. doi:<a href="https://doi.org/10.1007/s003390101058">10.1007/s003390101058</a>'
  apa: 'Schmidt, W. G. (2002). III-V compound semiconductor (001) surfaces. <i>Applied
    Physics A: Materials Science &#38; Processing</i>, <i>75</i>, 89–99. <a href="https://doi.org/10.1007/s003390101058">https://doi.org/10.1007/s003390101058</a>'
  bibtex: '@article{Schmidt_2002, title={III-V compound semiconductor (001) surfaces},
    volume={75}, DOI={<a href="https://doi.org/10.1007/s003390101058">10.1007/s003390101058</a>},
    journal={Applied Physics A: Materials Science &#38; Processing}, author={Schmidt,
    Wolf Gero}, year={2002}, pages={89–99} }'
  chicago: 'Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” <i>Applied
    Physics A: Materials Science &#38; Processing</i> 75 (2002): 89–99. <a href="https://doi.org/10.1007/s003390101058">https://doi.org/10.1007/s003390101058</a>.'
  ieee: 'W. G. Schmidt, “III-V compound semiconductor (001) surfaces,” <i>Applied
    Physics A: Materials Science &#38; Processing</i>, vol. 75, pp. 89–99, 2002, doi:
    <a href="https://doi.org/10.1007/s003390101058">10.1007/s003390101058</a>.'
  mla: 'Schmidt, Wolf Gero. “III-V Compound Semiconductor (001) Surfaces.” <i>Applied
    Physics A: Materials Science &#38; Processing</i>, vol. 75, 2002, pp. 89–99, doi:<a
    href="https://doi.org/10.1007/s003390101058">10.1007/s003390101058</a>.'
  short: 'W.G. Schmidt, Applied Physics A: Materials Science &#38; Processing 75 (2002)
    89–99.'
date_created: 2019-10-09T13:35:56Z
date_updated: 2025-12-16T07:19:27Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1007/s003390101058
intvolume: '        75'
language:
- iso: eng
page: 89-99
publication: 'Applied Physics A: Materials Science & Processing'
publication_identifier:
  issn:
  - 0947-8396
  - 1432-0630
publication_status: published
status: public
title: III-V compound semiconductor (001) surfaces
type: journal_article
user_id: '16199'
volume: 75
year: '2002'
...
---
_id: '40230'
author:
- first_name: V.P.
  full_name: Vorflusev, V.P.
  last_name: Vorflusev
- first_name: Heinz-Siegfried
  full_name: Kitzerow, Heinz-Siegfried
  id: '254'
  last_name: Kitzerow
- first_name: V.G.
  full_name: Chigrinov, V.G.
  last_name: Chigrinov
citation:
  ama: 'Vorflusev VP, Kitzerow H-S, Chigrinov VG. Azimuthal anchoring of liquid crystals
    at the surface of photo-induced anisotropic films. <i>Applied Physics A: Materials
    Science &#38;amp; Processing</i>. 1997;64(6):615-618. doi:<a href="https://doi.org/10.1007/s003390050526">10.1007/s003390050526</a>'
  apa: 'Vorflusev, V. P., Kitzerow, H.-S., &#38; Chigrinov, V. G. (1997). Azimuthal
    anchoring of liquid crystals at the surface of photo-induced anisotropic films.
    <i>Applied Physics A: Materials Science &#38;amp; Processing</i>, <i>64</i>(6),
    615–618. <a href="https://doi.org/10.1007/s003390050526">https://doi.org/10.1007/s003390050526</a>'
  bibtex: '@article{Vorflusev_Kitzerow_Chigrinov_1997, title={Azimuthal anchoring
    of liquid crystals at the surface of photo-induced anisotropic films}, volume={64},
    DOI={<a href="https://doi.org/10.1007/s003390050526">10.1007/s003390050526</a>},
    number={6}, journal={Applied Physics A: Materials Science &#38;amp; Processing},
    publisher={Springer Science and Business Media LLC}, author={Vorflusev, V.P. and
    Kitzerow, Heinz-Siegfried and Chigrinov, V.G.}, year={1997}, pages={615–618} }'
  chicago: 'Vorflusev, V.P., Heinz-Siegfried Kitzerow, and V.G. Chigrinov. “Azimuthal
    Anchoring of Liquid Crystals at the Surface of Photo-Induced Anisotropic Films.”
    <i>Applied Physics A: Materials Science &#38;amp; Processing</i> 64, no. 6 (1997):
    615–18. <a href="https://doi.org/10.1007/s003390050526">https://doi.org/10.1007/s003390050526</a>.'
  ieee: 'V. P. Vorflusev, H.-S. Kitzerow, and V. G. Chigrinov, “Azimuthal anchoring
    of liquid crystals at the surface of photo-induced anisotropic films,” <i>Applied
    Physics A: Materials Science &#38;amp; Processing</i>, vol. 64, no. 6, pp. 615–618,
    1997, doi: <a href="https://doi.org/10.1007/s003390050526">10.1007/s003390050526</a>.'
  mla: 'Vorflusev, V. P., et al. “Azimuthal Anchoring of Liquid Crystals at the Surface
    of Photo-Induced Anisotropic Films.” <i>Applied Physics A: Materials Science &#38;amp;
    Processing</i>, vol. 64, no. 6, Springer Science and Business Media LLC, 1997,
    pp. 615–18, doi:<a href="https://doi.org/10.1007/s003390050526">10.1007/s003390050526</a>.'
  short: 'V.P. Vorflusev, H.-S. Kitzerow, V.G. Chigrinov, Applied Physics A: Materials
    Science &#38;amp; Processing 64 (1997) 615–618.'
date_created: 2023-01-26T09:31:05Z
date_updated: 2023-01-26T10:30:34Z
department:
- _id: '313'
doi: 10.1007/s003390050526
extern: '1'
intvolume: '        64'
issue: '6'
keyword:
- General Materials Science
- General Chemistry
language:
- iso: eng
page: 615-618
publication: 'Applied Physics A: Materials Science &amp; Processing'
publication_identifier:
  issn:
  - 0947-8396
  - 1432-0630
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Azimuthal anchoring of liquid crystals at the surface of photo-induced anisotropic
  films
type: journal_article
user_id: '254'
volume: 64
year: '1997'
...
---
_id: '13775'
author:
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Schmidt WG. (4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces.
    <i>Applied Physics A: Materials Science &#38; Processing</i>. 1997;65:581-586.
    doi:<a href="https://doi.org/10.1007/s003390050625">10.1007/s003390050625</a>'
  apa: 'Schmidt, W. G. (1997). (4×2) and (2×4) reconstructions of GaAs and InP(001)
    surfaces. <i>Applied Physics A: Materials Science &#38; Processing</i>, <i>65</i>,
    581–586. <a href="https://doi.org/10.1007/s003390050625">https://doi.org/10.1007/s003390050625</a>'
  bibtex: '@article{Schmidt_1997, title={(4×2) and (2×4) reconstructions of GaAs and
    InP(001) surfaces}, volume={65}, DOI={<a href="https://doi.org/10.1007/s003390050625">10.1007/s003390050625</a>},
    journal={Applied Physics A: Materials Science &#38; Processing}, author={Schmidt,
    Wolf Gero}, year={1997}, pages={581–586} }'
  chicago: 'Schmidt, Wolf Gero. “(4×2) and (2×4) Reconstructions of GaAs and InP(001)
    Surfaces.” <i>Applied Physics A: Materials Science &#38; Processing</i> 65 (1997):
    581–86. <a href="https://doi.org/10.1007/s003390050625">https://doi.org/10.1007/s003390050625</a>.'
  ieee: 'W. G. Schmidt, “(4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces,”
    <i>Applied Physics A: Materials Science &#38; Processing</i>, vol. 65, pp. 581–586,
    1997, doi: <a href="https://doi.org/10.1007/s003390050625">10.1007/s003390050625</a>.'
  mla: 'Schmidt, Wolf Gero. “(4×2) and (2×4) Reconstructions of GaAs and InP(001)
    Surfaces.” <i>Applied Physics A: Materials Science &#38; Processing</i>, vol.
    65, 1997, pp. 581–86, doi:<a href="https://doi.org/10.1007/s003390050625">10.1007/s003390050625</a>.'
  short: 'W.G. Schmidt, Applied Physics A: Materials Science &#38; Processing 65 (1997)
    581–586.'
date_created: 2019-10-10T15:13:52Z
date_updated: 2025-12-05T13:25:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
doi: 10.1007/s003390050625
funded_apc: '1'
intvolume: '        65'
language:
- iso: eng
page: 581-586
publication: 'Applied Physics A: Materials Science & Processing'
publication_identifier:
  issn:
  - 0947-8396
  - 1432-0630
publication_status: published
status: public
title: (4×2) and (2×4) reconstructions of GaAs and InP(001) surfaces
type: journal_article
user_id: '16199'
volume: 65
year: '1997'
...