The density functional study of electronic properties for bismuth aluminate

摘要：

　　In this paper, the density functional theory calculations on the electronic structure of BiAlO3 by using ultrasoft pseudopotential plane wave method are carried out.The results show that cubic and trigonal BiAlO3 are indirect band gap semiconductor.And their conduction band is 0.70 and 1.49 eV, respectively.The broadening antibonding interaction range in conduction band is found.It is largely responsible for the decrease in the band gap of cubic BiAlO3.It can be also found that the CB width is obviously narrowed, while the VB width is slightly broadened.

关键词： bismuth aluminate density functional theory band gap

作者: Shan Lianwei Li Wei Fang Rui Dong Limin Han Zhidong Wang Laiguo Liu Bo

作者单位: Key Laboratory of Green Chemical Engineering and Technology of College of Heilongjiang Province, Col Key Laboratory of Green Chemical Engineering and Technology of College of Heilongjiang Province, Col School of Materials Science and Engineering, Harbin University of Science and Technology, Harbin 150 Anhui Key Laboratory of Functional Coordination Compounds, School of Chemistry and Chemical Engineer

会议类型: 国际会议

会议名称: The Eighth China National Conference on Functional Materials and Applications(第八届中国功能材料及其应用学术会议)

会议地点: 哈尔滨

会议语种:英文

页码: 877-882

在线出版日期: 2013-08-23（万方平台首次上网日期，不代表论文的发表时间）