---
_id: '22960'
abstract:
- lang: eng
  text: We perform a theoretical analysis of the structural and electronic properties
    of sodium potassium niobate K1-xNaxNbO3 in the orthorhombic room-temperature phase,
    based on density-functional theory in combination with the supercell approach.
    Our results for x=0 and x=0.5 are in very good agreement with experimental measurements
    and establish that the lattice parameters decrease linearly with increasing Na
    contents, disproving earlier theoretical studies based on the virtual-crystal
    approximation that claimed a highly nonlinear behavior with a significant structural
    distortion and volume reduction in K0.5Na0.5NbO3 compared to both end members
    of the solid solution. Furthermore, we find that the electronic band gap varies
    very little between x=0 and x=0.5, reflecting the small changes in the lattice
    parameters.
article_number: '169'
article_type: original
author:
- first_name: Nithin
  full_name: Bidaraguppe Ramesh, Nithin
  id: '70064'
  last_name: Bidaraguppe Ramesh
- first_name: Falko
  full_name: Schmidt, Falko
  id: '35251'
  last_name: Schmidt
  orcid: 0000-0002-5071-5528
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
citation:
  ama: Bidaraguppe Ramesh N, Schmidt F, Schindlmayr A. Lattice parameters and electronic
    band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional
    theory. <i>The European Physical Journal B</i>. 2021;94(8). doi:<a href="https://doi.org/10.1140/epjb/s10051-021-00179-8">10.1140/epjb/s10051-021-00179-8</a>
  apa: Bidaraguppe Ramesh, N., Schmidt, F., &#38; Schindlmayr, A. (2021). Lattice
    parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3
    from density-functional theory. <i>The European Physical Journal B</i>, <i>94</i>(8),
    Article 169. <a href="https://doi.org/10.1140/epjb/s10051-021-00179-8">https://doi.org/10.1140/epjb/s10051-021-00179-8</a>
  bibtex: '@article{Bidaraguppe Ramesh_Schmidt_Schindlmayr_2021, title={Lattice parameters
    and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3
    from density-functional theory}, volume={94}, DOI={<a href="https://doi.org/10.1140/epjb/s10051-021-00179-8">10.1140/epjb/s10051-021-00179-8</a>},
    number={8169}, journal={The European Physical Journal B}, publisher={EDP Sciences,
    Società Italiana di Fisica and Springer}, author={Bidaraguppe Ramesh, Nithin and
    Schmidt, Falko and Schindlmayr, Arno}, year={2021} }'
  chicago: Bidaraguppe Ramesh, Nithin, Falko Schmidt, and Arno Schindlmayr. “Lattice
    Parameters and Electronic Band Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3
    from Density-Functional Theory.” <i>The European Physical Journal B</i> 94, no.
    8 (2021). <a href="https://doi.org/10.1140/epjb/s10051-021-00179-8">https://doi.org/10.1140/epjb/s10051-021-00179-8</a>.
  ieee: 'N. Bidaraguppe Ramesh, F. Schmidt, and A. Schindlmayr, “Lattice parameters
    and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3
    from density-functional theory,” <i>The European Physical Journal B</i>, vol.
    94, no. 8, Art. no. 169, 2021, doi: <a href="https://doi.org/10.1140/epjb/s10051-021-00179-8">10.1140/epjb/s10051-021-00179-8</a>.'
  mla: Bidaraguppe Ramesh, Nithin, et al. “Lattice Parameters and Electronic Band
    Gap of Orthorhombic Potassium Sodium Niobate K0.5Na0.5NbO3 from Density-Functional
    Theory.” <i>The European Physical Journal B</i>, vol. 94, no. 8, 169, EDP Sciences,
    Società Italiana di Fisica and Springer, 2021, doi:<a href="https://doi.org/10.1140/epjb/s10051-021-00179-8">10.1140/epjb/s10051-021-00179-8</a>.
  short: N. Bidaraguppe Ramesh, F. Schmidt, A. Schindlmayr, The European Physical
    Journal B 94 (2021).
date_created: 2021-08-08T21:21:42Z
date_updated: 2023-04-20T14:56:25Z
ddc:
- '530'
department:
- _id: '296'
- _id: '230'
- _id: '429'
- _id: '15'
- _id: '170'
- _id: '35'
doi: 10.1140/epjb/s10051-021-00179-8
external_id:
  isi:
  - '000687163200002'
file:
- access_level: open_access
  content_type: application/pdf
  creator: schindlm
  date_created: 2021-09-02T08:05:06Z
  date_updated: 2021-09-02T08:05:06Z
  description: Creative Commons Attribution 4.0 International Public License (CC BY
    4.0)
  file_id: '23679'
  file_name: BidaraguppeRamesh2021_Article_LatticeParametersAndElectronic.pdf
  file_size: 850389
  relation: main_file
  title: Lattice parameters and electronic bandgap of orthorhombic potassium sodium
    niobate K0.5Na0.5NbO3 from density-functional theory
file_date_updated: 2021-09-02T08:05:06Z
has_accepted_license: '1'
intvolume: '        94'
isi: '1'
issue: '8'
language:
- iso: eng
oa: '1'
project:
- _id: '53'
  name: TRR 142
- _id: '55'
  name: TRR 142 - Project Area B
- _id: '69'
  name: TRR 142 - Subproject B4
publication: The European Physical Journal B
publication_identifier:
  eissn:
  - 1434-6036
  issn:
  - 1434-6028
publication_status: published
publisher: EDP Sciences, Società Italiana di Fisica and Springer
quality_controlled: '1'
status: public
title: Lattice parameters and electronic band gap of orthorhombic potassium sodium
  niobate K0.5Na0.5NbO3 from density-functional theory
type: journal_article
user_id: '16199'
volume: 94
year: '2021'
...