运用CRYSTAL-09软件计算得到了完整和含氧空位的SrTiO3晶体的电子态密度分布、能带结构和电荷密度分布.本文先通过分析完整SrTiO3晶体的电子结构,确定晶体化学键的组成.通过分析含氧空位的SrTiO3晶体的电子结构,发现禁带中出现一条新的缺陷带,缺陷带属于Σ轨道.通过缺陷能级的分析,结果表明SrTiO3晶体中2.4 eV的发光带可能是由Σ*-之间的跃迁产生.
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