MgAl2O4绝缘性的第一性原理研究
Optoelectronic Technology(2017)
Abstract
基于密度泛函理论的第一性原理研究了存在本征空位和间隙缺陷的MgAl2O4体系.缺陷形成能的结果表明,Oi4和Vo分别在富氧(O-rich)和缺氧(O-poor)条件下的形成能最低,两者均在体系中引入深能级,无法增强MgAl2 O4的导电性.电子结构的结果表明,Oi4在价带顶和导带底均引入能级,VO在禁带中引入深能级,分别存在这两种本征缺陷的MgAl2O4依然保持良好的绝缘性.
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Key words
first-principle,MgAl2O4,defect formation,electronic structure
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