---
_id: '10023'
abstract:
- lang: eng
  text: We perform a comprehensive theoretical study of the structural and electronic
    properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic,
    monoclinic, and rhombohedral phase, based on density-functional theory. The influence
    of different parametrizations of the exchange-correlation functional on the investigated
    properties is analyzed in detail, and the results are compared to available experimental
    data. We argue that the PBEsol and AM05 generalized gradient approximations as
    well as the RTPSS meta-generalized gradient approximation yield consistently accurate
    structural data for both the external and internal degrees of freedom and are
    overall superior to the local-density approximation or other conventional generalized
    gradient approximations for the structural characterization of KNbO3. Band-structure
    calculations using a HSE-type hybrid functional further indicate significant near
    degeneracies of band-edge states in all phases which are expected to be relevant
    for the optical response of the material.
article_number: '3981317'
article_type: original
author:
- first_name: Falko
  full_name: Schmidt, Falko
  id: '35251'
  last_name: Schmidt
  orcid: 0000-0002-5071-5528
- first_name: Marc
  full_name: Landmann, Marc
  last_name: Landmann
- first_name: Eva
  full_name: Rauls, Eva
  last_name: Rauls
- first_name: Nicola
  full_name: Argiolas, Nicola
  last_name: Argiolas
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
citation:
  ama: Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic
    structure of five phases of potassium niobate from density-functional theory.
    <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href="https://doi.org/10.1155/2017/3981317">10.1155/2017/3981317</a>
  apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W.
    G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic
    structure of five phases of potassium niobate from density-functional theory.
    <i>Advances in Materials Science and Engineering</i>, <i>2017</i>, Article 3981317.
    <a href="https://doi.org/10.1155/2017/3981317">https://doi.org/10.1155/2017/3981317</a>
  bibtex: '@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017,
    title={Consistent atomic geometries and electronic structure of five phases of
    potassium niobate from density-functional theory}, volume={2017}, DOI={<a href="https://doi.org/10.1155/2017/3981317">10.1155/2017/3981317</a>},
    number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi},
    author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola
    and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }'
  chicago: Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna,
    Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic
    Structure of Five Phases of Potassium Niobate from Density-Functional Theory.”
    <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href="https://doi.org/10.1155/2017/3981317">https://doi.org/10.1155/2017/3981317</a>.
  ieee: 'F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure
    of five phases of potassium niobate from density-functional theory,” <i>Advances
    in Materials Science and Engineering</i>, vol. 2017, Art. no. 3981317, 2017, doi:
    <a href="https://doi.org/10.1155/2017/3981317">10.1155/2017/3981317</a>.'
  mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure
    of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances
    in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a
    href="https://doi.org/10.1155/2017/3981317">10.1155/2017/3981317</a>.
  short: F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A.
    Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).
date_created: 2019-05-29T07:48:32Z
date_updated: 2025-12-05T09:58:11Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '35'
- _id: '27'
doi: 10.1155/2017/3981317
external_id:
  isi:
  - '000394873300001'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T09:27:19Z
  date_updated: 2020-08-30T14:37:31Z
  description: Creative Commons Attribution 4.0 International Public License (CC BY
    4.0)
  file_id: '18538'
  file_name: 3981317.pdf
  file_size: 985948
  relation: main_file
  title: Consistent atomic geometries and electronic structure of five phases of potassium
    niobate from density-functional theory
file_date_updated: 2020-08-30T14:37:31Z
has_accepted_license: '1'
intvolume: '      2017'
isi: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '69'
  name: TRR 142 - Subproject B4
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advances in Materials Science and Engineering
publication_identifier:
  eissn:
  - 1687-8442
  issn:
  - 1687-8434
publication_status: published
publisher: Hindawi
quality_controlled: '1'
status: public
title: Consistent atomic geometries and electronic structure of five phases of potassium
  niobate from density-functional theory
type: journal_article
user_id: '16199'
volume: 2017
year: '2017'
...