中文摘要：

根据密度泛函理论，采用“总体能量平面波”超软赝势方法。对不同的Zr掺杂浓度的CeO2晶体几何结构进行了优化。从理论上给出了Zr掺杂CeO2晶体结构参数及性质；计算了Zr掺杂情况下CeO2晶体的总体能量、能带结构、总波态密度和分波态密度。研究表明，Zr^3＋取代Ce^4＋及Ce^3＋后晶体的稳定性增强，同时掺杂Zr使得晶格中自由载流子电子和O2p的波态密度的增加，使得晶格中Ce^3＋和Ce^4＋之间的变价可能性增大。

英文摘要：

The geometry structure of CeO2 crystal was optimized about a series of Zr-doped cases and performed by adopting the method of ultra-soft pseudo potential technology of total energy-plane wave based upon the density function theory. The parameters and properties of structure were given and the theory data were offered for the research of doped changing parameter in CeO2. The calculation of total energy, energy band structure ,total electronic density of states and partial density of states of CeO2 were carried out. It was shown that Zr-doping effects on electronic and structural properties of CeO2 crystal. The results indicated that the Zr-doping thermal stability was higher than that of CeO2 crystal without Zr. Also, the flee electron of crystal and O2 density of states were increased that enhancing possibility of changing valence state in Ce^3＋ and Ce^4＋.