Oxygen vacancy configuration of δ-Bi2O3: an ab initio study

被引：18

作者：

Zhong, Guohua ^{[1
]}

Wang, Yao

Dai, Zhenxiang

Wang, Jianglong

Zeng, Zhi

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 01期

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE; OXIDE; CONDUCTIVITY; BI2O3; TEMPERATURE; BEHAVIOR; GRADIENT;

D O I：

10.1002/pssb.200844271

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The oxygen vacancy configurations and electronic structures of delta-Bi2O3 have been studies using the ab initio calculation full-potential linearized augmented plane-wave (FPLAPW) method and considering the relativistic effect in Bi atoms in terms of spin orbital coupling. Three vacancy structures < 111 >, < 110 > and < 100 >, were analyzed. It was found that the layered delta-Bi2O3 with < 110 > vacancy alignment is the most stable. an indirect band gap of 0.46 eV was observed for this structure. Additionally, the role of lone pair electrons as well as polarization during the diffusion of oxygen atoms have been investigated. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：97 / 101

页数：5

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