Electromechanical behavior of BaTiO3 from first principles

被引：114

作者：

Garcia, A

Vanderbilt, D

机构：

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

[2] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08855 USA

来源：

APPLIED PHYSICS LETTERS | 1998年 / 72卷 / 23期

关键词：

D O I：

10.1063/1.121514

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field. (C) 1998 American Institute of Physics.

引用

页码：2981 / 2983

页数：3

共 12 条

[1]

BERNARDINI F, 1997, PHYS REV B, V56

[2] PIEZOELECTRIC PROPERTIES OF III-V SEMICONDUCTORS FROM 1ST-PRINCIPLES LINEAR-RESPONSE THEORY [J].