中文摘要：

根据密度泛函理论（DFT）．采用“总体能量平面波”超软赝势方法，对Mn、Cu掺杂Ce—Zr固溶体进行了儿何优化。从理论上给出了上述元素掺杂Ce—Zr固溶体的晶体结构参数及性质，同时计算了掺杂情况下Ce—Zr固溶体的能带结构、态密度和电子密度分布。分析了Mn、Cu掺杂Ce—Zr固溶体对其电子结构和催化性能的影响。

英文摘要：

The geometry structure of Ce- Zr crystal was optimized about a series of Ce - Zr doped with Mn and Cu, was performed by adopting the method of ultra - soft pseudo potential technology of total energy- plane wave based upon the density function theory （DFT）, and the parameters and properties of structure were given, the theory data were offered for the research of doped changing parameter in Ce- Zr. The calculation of total energy, energy band structure, total electronic density of states and partial density of states of Ce- Zr were carried out, Mn、Cu- doping effects on electronic and structural properties of Ce -Zr crystal.