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

Michihide Kitamura*, H. D. Chen

*此作品的通信作者

研究成果: Conference article同行評審

6 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)55-67
頁數13
期刊Ferroelectrics
206-207
發行號1 -4; 1-2
出版狀態Published - 1 一月 1998
事件Proceedings of the 1997 Williamsburg Workshop on Ferroelectrics - Williamsburg, VA, USA
持續時間: 2 二月 19975 二月 1997

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