---
_id: '10025'
abstract:
- lang: eng
  text: The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are
    calculated within density‐functional perturbation theory. The longitudinal optical
    phonon modes are theoretically derived and compared with available experimental
    data. Our results confirm the recent phonon assignment proposed by Margueron et
    al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies.
    A comparison with the phonon band structure of the related material LiNbO3 shows
    minor differences that can be traced to the atomic‐mass difference between Ta
    and Nb. The presence of phonons with imaginary frequencies for the paraelectric
    phase suggests that it does not correspond to a minimum energy structure, and
    is compatible with an order‐disorder type phase transition.
article_type: original
author:
- first_name: Michael
  full_name: Friedrich, Michael
  last_name: Friedrich
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
citation:
  ama: Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and
    ferroelectric transition calculated from first principles. <i>Physica Status Solidi
    B</i>. 2016;253(4):683-689. doi:<a href="https://doi.org/10.1002/pssb.201552576">10.1002/pssb.201552576</a>
  apa: Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3
    phonon dispersion and ferroelectric transition calculated from first principles.
    <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href="https://doi.org/10.1002/pssb.201552576">https://doi.org/10.1002/pssb.201552576</a>
  bibtex: '@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon
    dispersion and ferroelectric transition calculated from first principles}, volume={253},
    DOI={<a href="https://doi.org/10.1002/pssb.201552576">10.1002/pssb.201552576</a>},
    number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich,
    Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016},
    pages={683–689} }'
  chicago: 'Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna.
    “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.”
    <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href="https://doi.org/10.1002/pssb.201552576">https://doi.org/10.1002/pssb.201552576</a>.'
  ieee: 'M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon
    dispersion and ferroelectric transition calculated from first principles,” <i>Physica
    Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href="https://doi.org/10.1002/pssb.201552576">10.1002/pssb.201552576</a>.'
  mla: Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition
    Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no.
    4, Wiley-VCH, 2016, pp. 683–89, doi:<a href="https://doi.org/10.1002/pssb.201552576">10.1002/pssb.201552576</a>.
  short: M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi
    B 253 (2016) 683–689.
date_created: 2019-05-29T07:52:52Z
date_updated: 2025-12-05T09:58:55Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1002/pssb.201552576
external_id:
  isi:
  - '000374142500015'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:22:11Z
  date_updated: 2020-08-30T14:41:39Z
  description: © 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
  file_id: '18577'
  file_name: pssb.201552576.pdf
  file_size: 402594
  relation: main_file
  title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
    principles
file_date_updated: 2020-08-30T14:41:39Z
has_accepted_license: '1'
intvolume: '       253'
isi: '1'
issue: '4'
language:
- iso: eng
page: 683-689
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physica Status Solidi B
publication_identifier:
  eissn:
  - 1521-3951
  issn:
  - 0370-1972
publication_status: published
publisher: Wiley-VCH
quality_controlled: '1'
status: public
title: LiTaO3 phonon dispersion and ferroelectric transition calculated from first
  principles
type: journal_article
user_id: '16199'
volume: 253
year: '2016'
...