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,Zr₃+取代Ce⁴⁺及Ce³⁺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Ce³⁺和Ce⁴⁺之间的变价可能性增大。

关键词：密度泛函理论;电子结构;掺杂;

Abstract：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 free electron of crystal and O₂p density of states were increased that enhancing possibility of changing valence state in Ce³⁺ and Ce⁴⁺.

Keyword：density function theory;electronic structure;doping;