---
_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.
Advances in Materials Science and Engineering. 2017;2017. doi:10.1155/2017/3981317
apa: Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W.
G., & Schindlmayr, A. (2017). Consistent atomic geometries and electronic
structure of five phases of potassium niobate from density-functional theory.
Advances in Materials Science and Engineering, 2017. https://doi.org/10.1155/2017/3981317
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={10.1155/2017/3981317},
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.”
Advances in Materials Science and Engineering 2017 (2017). https://doi.org/10.1155/2017/3981317.
ieee: F. Schmidt et al., “Consistent atomic geometries and electronic structure
of five phases of potassium niobate from density-functional theory,” Advances
in Materials Science and Engineering, vol. 2017, 2017.
mla: Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure
of Five Phases of Potassium Niobate from Density-Functional Theory.” Advances
in Materials Science and Engineering, vol. 2017, 3981317, Hindawi, 2017, doi:10.1155/2017/3981317.
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: 2022-01-06T06:50:25Z
ddc:
- '530'
department:
- _id: '295'
- _id: '296'
- _id: '230'
- _id: '429'
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
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: '458'
volume: 2017
year: '2017'
...