First-principles investigation on the phase transitions of BiFeO3

被引：1

作者：

Ding Hang-Chen ^{[1
]}

Shi Si-Qi ^{[1
]}

Jiang Ping ^{[1
]}

Tang Wei-Hua ^{[1
]}

机构：

[1] Zhejiang Sci Tech Univ, Ctr Optoelect Mat & Devices, Hangzhou 310018, Peoples R China

来源：

ACTA PHYSICA SINICA | 2010年 / 59卷 / 12期

基金：

中国国家自然科学基金;

关键词：

BiFeO3; structural transition; first-principles calculations; TOTAL-ENERGY CALCULATIONS;

D O I：

10.7498/aps.59.8789

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using the first-principles method based on density functional theory, we investigate the structural properties of seven different phases of BiFeO3 including R3c, R3m, P4mm, Cm, Pm (3) over barm, R (3) over barm and R (3) over barc and structural transition. The results show that the ground state has the R3c phase, and that phase transitions can occur among these phases, which may be characterized by two types of structural transitions. One is the relative displacement between octahedral FeO6 and Bi3+, and the other is the rotation of octahedral FeO6 along the [111] axis. Furthermore, the BiFeO3 film is found to be able to change from R3c phase to P4mm phase, owing to the substrate effect.

引用

页码：8789 / 8793

页数：5

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