根据密度泛函理论(DFT),采用"总体能量平面波"超软赝势方法,对不同La掺杂浓度的CeO_2晶体几何结构进行了优化,从理论上给出了La掺杂CeO_2晶体结构参数及性质,为CeO_2材料的掺杂改性研究提供了理论依据.计算了La掺杂情况下 CeO_2晶体的总体能量、能带结构、总体态密度.分析了La掺杂对CeO_2晶体电子结构的影响.
The geometry structureof CeO_2 crystal was optimized in a series of La-doped cases by adopting the method of ultra-soft pseudo potentialtechnology of total energy-plane wave based upon the density function theory (DFT),the parameters and properties of structure were given,and the theory data were offered for the research of doped changing parameter in CeO_2. The calculation of total energy,energy band structure and total electronic density of states of CeO_2 were carried out and La-doping effects on electronic and structural properties of CeO_2 crystal were analyzed.
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