中文摘要：

采用基于第一性原理的密度泛函理论投影缀加平面波，使用广义梯度近似处理交换关联势能，深入研究了弛豫多相 ZrO2几何结构特征及电子结构。研究发现，单斜、四方和立方 ZrO2能带间隙分别约为3.47 eV、3.96 eV 和3.36 eV。近费米能级态密度分析结果表明，多相 ZrO2的基本性质均由 O 2p 态电子和 Zr 4d 态电子决定。

英文摘要：

The calculation was carried out using the projector augmented wave method within the density func-tional theory.The general gradient approximation was used to treat the exchange and correlation potential.The geo-metrical and electronic structures of the relaxed multiphase ZrO2 were investigated.The results showed that the band gap of monoclinic,tetragonal and cubic ZrO2 were 3.47 eV,3.96 eV and 3.36 eV.The analysis of state of densities near Fermi level showed that the basic properties of multiphase ZrO2 were determined by O 2p and Zr 4d electron.