Electronic and structural properties of the oxygen vacancy in BaTiO3

被引：73

作者：

Choi, Minseok ^{[1
]}

Oba, Fumiyasu ^{[1
]}

Tanaka, Isao ^{[1
,2
]}

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Sakyo Ku, Kyoto 6068501, Japan

[2] Japan Fine Ceram Ctr, Nanostruct Res Lab, Atsuta Ku, Nagoya, Aichi 4568587, Japan

来源：

APPLIED PHYSICS LETTERS | 2011年 / 98卷 / 17期

关键词：

AB-INITIO;

D O I：

10.1063/1.3583460

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The electronic and structural properties of the oxygen vacancy (VO) in cubic BaTiO3 are studied using first-principles calculations based on a hybrid Hartree-Fock density functional approach. Our calculations identify the double shallow donor behavior of V-O, indicating its contribution to the n-type conductivity. In addition, a metastable configuration is found, which shows an off-symmetric atomic structure around V-O in conjunction with deep localized electronic states in the band gap. Based on the identified characteristics of V-O, the previous experimental and theoretical findings are explained. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3583460]

引用

页数：3

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