Electronic structures and the phase stability of perovskite-type oxides KNbO3 and KTaO3

Michihide Kitamura*, H. D. Chen

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

6 Scopus citations

Abstract

Electronic structures of perovskite-type oxides of KNbO3 and KTaO3 are calculated for the first time by the band theory based on the self-consistent-charge extended Huckel tight-binding (SCC-XHTB) method including the self-consistent-field (SCF) atomic structure calculations and the scalar relativistic correction. By using the resultant densities of states and the SCC's, the total energies are evaluated for both cubic and tetragonal phases. It is found that the KNbO3 is stable for the tetragonal phase and the KTaO3 is stable for the cubic one.

Original languageEnglish
Pages (from-to)55-67
Number of pages13
JournalFerroelectrics
Volume206-207
Issue number1 -4; 1-2
StatePublished - 1 Jan 1998
EventProceedings of the 1997 Williamsburg Workshop on Ferroelectrics - Williamsburg, VA, USA
Duration: 2 Feb 19975 Feb 1997

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