First-principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O3

被引：14

作者：

Marton, P. ^{[1
]}

Elsaesser, C. ^{[1
]}

机构：

[1] Fraunhofer Inst Werkstoffmech IWM, D-79108 Freiburg, Germany

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 10期

关键词：

density functional theory; elasticity; Pb(Zr; Ti)O; structure; virtual crystal approximation; GROUND-STATE PROPERTIES; CRYSTAL; ALLOYS; PBTIO3; METALS; 4D-TRANSITION; PHASE;

D O I：

10.1002/pssb.201046598

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Structural and elastic properties of Pb(Zr0.50Ti0.50)O-3 are determined in the tetragonal ferroelectric phase using first-principles density functional theory in the local-density approximation. Three ordered arrangements of PZT are considered and compared with a homogeneously disordered model of PZT treated in the virtual-crystal approximation. The ground states of some of these model PZT structures are found to be monoclinic; others, including the energetically most stable structure, are tetragonal. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：2222 / 2228

页数：7

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