Structure and polarization in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions

被引：135

作者：

Grinberg, Ilya ^{[1
]}

Suchomel, Matthew R.

Dmowski, Wojtek

Mason, Sara E.

Wu, Hui

Davies, Peter K.

Rappe, Andrew M.

机构：

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

[2] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

[3] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 98卷 / 10期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.98.107601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Theoretical ab initio and experimental methods are used to investigate the [Bi(Zn1/2Ti1/2)O-3](x) [PbTiO3](1-x) solid solution. We find that hybridization between Zn 4s and 4p and O 2p orbitals allows the formation of short, covalent Zn-O bonds, enabling favorable coupling between A-site and B-site displacements. This leads to unusually large polarization, strong tetragonality, and an elevated ferroelectric to paraelectric phase transition temperature.

引用

页数：4

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