Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

被引：205

作者：

Kornev, Igor A. ^{[1
]}

Bellaiche, L.

Janolin, P. -E.

Dkhil, B.

Suard, E.

机构：

[1] Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA

[2] Ecole Cent Paris, UMR8580, CNRS, Lab Struct Proprietes & Modelisat Solides, F-92295 Chatenay Malabry, France

[3] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France

来源：

PHYSICAL REVIEW LETTERS | 2006年 / 97卷 / 15期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.97.157601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A first-principles-derived scheme that incorporates ferroelectric and antiferrodistortive degrees of freedom is developed to study finite-temperature properties of Pb(Zr1-xTix)O-3 solid solution near its morphotropic phase boundary. The use of this numerical technique (i) resolves controversies about the monoclinic ground state for some Ti compositions, (ii) leads to the discovery of an overlooked phase, and (iii) yields three multiphase points that are each associated with four phases. Additional neutron diffraction measurements strongly support some of these predictions.

引用

页数：4

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