First-principles investigation of the highly tetragonal ferroelectric material Bi(Zn1/2Ti1/2)O3

被引：53

作者：

Qi, Tingting ^{[1
]}

Grinberg, Ilya ^{[1
]}

Rappe, Andrew M. ^{[1
]}

机构：

[1] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 09期

关键词：

ab initio calculations; bismuth compounds; density functional theory; dielectric polarisation; ferroelectric materials; piezoelectric materials; MORPHOTROPIC PHASE-BOUNDARY; HIGH-PRESSURE SYNTHESIS; ANTIFERROELECTRIC PBZRO3; PEROVSKITE ALLOYS; CRYSTAL-STRUCTURE; POLAR OXIDE; PSEUDOPOTENTIALS; PIEZOELECTRICS; CERAMICS;

D O I：

10.1103/PhysRevB.79.094114

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations were performed to study the extremely tetragonal ferroelectric material Bi(Zn1/2Ti1/2)O-3 (BZT). In agreement with experiment, we find that BZT displays extremely large cation displacements and tetragonality. Despite its high tetragonality and polarization, the local structure of the material exhibits a high degree of local disorder which is more typical of the solid solutions close to the morphotropic phase boundary. For the tetragonal phase of BZT, we show that a planar ordered (001) B-cation arrangement with the Zn and Ti stacking direction perpendicular to direction of P is the lowest in energy, in contrast with the (111) B-cation ordering usually found in perovskites. We attribute this unusual preference to the large cation displacements found in BZT, which raises the importance of A-B cation repulsive interactions, favoring separation of Zn and Ti cations.

引用

页数：5

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