Pressure dependence of instabilities in perovskite PbZrO3

被引：22

作者：

Cockayne, E ^{[1
]}

Rabe, KM

机构：

[1] NIST, Mat Sci & Engn Lab, Div Ceram, Gaithersburg, MD 20899 USA

[2] Yale Univ, Dept Appl Phys, New Haven, CT 06520 USA

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2000年 / 61卷 / 02期

关键词：

lead zirconate; phonons;

D O I：

10.1016/S0022-3697(99)00298-X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have computed the frequencies of selected normal modes in perovskite PbZrO3 (PZ) as a function of lattice parameter using local density-functional theory variational linear response. The harmonic instabilities of the perovskite structure which freeze in to give the orthorhombic antiferroelectric (AFE) phase in PZ and the low-temperature rhombohedral ferroelectric (FE) phase in PbZr1-xTixO3 (PZT) all become more unstable under pressure. The most unstable AFE Sigma(3) mode destabilizes more rapidly under pressure than the unstable zone center polar mode. This provides an explanation for the observed FE-AFE transition in (modified) Zr-rich PZT under applied pressure. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：305 / 308

页数：4

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