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MgAl2O4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。

The native vacancy and interstitial defects in MgAl2O4 were studied with the first-principle methods based on density-functional theory.The results demonstrated that the defect formation of oxygen tetrahedral interstitial (Oi4) and oxygen vacancy (VO) are the lowest under the O-rich and O-poor condition.Both Oi4 and VO introduced deep energy levels in band gap,which can not enhance electrical conductivity of MgAl2O4. The results of electronic structure indicated that Oi4 introduced energy levels in the valence-band maximum and conduction-band minimum and VO introduced deep energy levels in band gap.MgAl2O4 with Oi4 and VO is still a good insulation.