Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory
Joint Authors
Schindlmayr, Arno
Schmidt, Falko
Landmann, Marc
Rauls, Eva
Argiolas, Nicola
Sanna, Simone
Schmidt, W. G.
Source
Advances in Materials Science and Engineering
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-01-30
Country of Publication
Egypt
No. of Pages
13
Abstract EN
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.
American Psychological Association (APA)
Schmidt, Falko& Landmann, Marc& Rauls, Eva& Argiolas, Nicola& Sanna, Simone& Schmidt, W. G.…[et al.]. 2017. Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory. Advances in Materials Science and Engineering،Vol. 2017, no. 2017, pp.1-13.
https://search.emarefa.net/detail/BIM-1123987
Modern Language Association (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 No. 2017 (2017), pp.1-13.
https://search.emarefa.net/detail/BIM-1123987
American Medical Association (AMA)
Schmidt, Falko& Landmann, Marc& Rauls, Eva& Argiolas, Nicola& Sanna, Simone& Schmidt, W. G.…[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. Vol. 2017, no. 2017, pp.1-13.
https://search.emarefa.net/detail/BIM-1123987
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1123987