Interplay between A-site and B-site driven instabilities in perovskites -: art. no. 054114

被引：89

作者：

Ghita, M ^{[1
]}

Fornari, M

Singh, DJ

Halilov, SV

机构：

[1] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA

[2] Oak Ridge Natl Lab, Condensed Matter Sci Div, Oak Ridge, TN 37831 USA

[3] RJ Mears LLC, Waltham, MA 02451 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 05期

关键词：

D O I：

10.1103/PhysRevB.72.054114

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTiO3, PbTiO3, BaZrO3, and PbZrO3 with volume. A simple scheme for classifying perovskites in terms of A-site and B-site activities is discussed in relation to competition between rhombohedral and tetragonal ground states.

引用

页数：5

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