Finite-temperature properties of Pb(Zr1-xTix)O3 alloys from first principles

被引：585

作者：

Bellaiche, L ^{[1
]}

García, A

Vanderbilt, D

机构：

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

[2] Univ Basque Country, Dept Fis Aplicada 2, E-48080 Bilbao, Spain

[3] Rutgers State Univ, Dept Phys & Astron, Ctr Mat Theory, Piscataway, NJ 08855 USA

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 23期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.84.5427

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A first-principles-derived approach is developed to study finite-temperature properties of Pb(Zr1-xTix)O-3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent agreement with experimental data and direct first-principles results. A low-temperature monoclinic phase is confirmed to exist, and is demonstrated to act as a bridge between the well-known tetragonal and rhombohedral phases delimiting the MPB. A successful explanation for the large piezoelectricity found in PZT ceramics is also provided.

引用

页码：5427 / 5430

页数：4

共 25 条

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[2]

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