Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

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-correlatio...

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Bibliographic Details
Main Authors: Falko Schmidt, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, W. G. Schmidt, Arno Schindlmayr
Format: Article
Language:English
Published: Wiley 2017-01-01
Series:Advances in Materials Science and Engineering
Online Access:http://dx.doi.org/10.1155/2017/3981317
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