人工晶体学报2012，Vol.41Issue(1)：232-237,6.
含氧空位SrTiO3晶体电子结构研究
Study on the Electronic Structure of SrTiO3 with Oxygen Vacancy
摘要
Abstract
The density of states, energy bands and electron densities of both the perfect and defective (with oxygen vacancies) SrTiO3 crystal have been studied using CRYSTAL-09 code. First of all, the types of chemical bond for the perfect SrTiO3 crystal were obtained by analyzing its electronic structures. It could be seen from the electronic structures of the SrTiO3 crystal with oxygen vacancies that a new defect band occurs in the forbidden band, which belongs to the Σ orbital. The 2.4 eV luminescence band might be caused by the electron transition from Σ orbital to Σ* orbital.关键词
SrTiO3晶体/氧空位/发光带Key words
SrTiO3 crystal/oxygen vacancy/luminescence band分类
化学化工引用本文复制引用
杨晨星,刘廷禹,程志君,甘海秀..含氧空位SrTiO3晶体电子结构研究[J].人工晶体学报,2012,41(1):232-237,6.
