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,对不同La掺杂浓度的CeO2晶体几何结构进行了优化,从理论上给出了La掺杂CeO2晶体结构参数及性质,为CeO2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CeO2晶体的总体能量、能带结构、总体态密度。分析了La掺杂对CeO2晶体电子结构的影响。
The geometry structure of CeO2 crystal was optimized in a series of La-doped cases by adopting the method of ultra-soft pseudo potential technology 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 CeO2.The calculation of total energy,energy band structure and total electronic density of states of CeO2 were carried out and La-doping effects on electronic and structural properties of CeO2 crystal were analyzed.
出处
《稀土》
EI
CAS
CSCD
北大核心
2009年第6期8-11,共4页
Chinese Rare Earths
基金
国家自然科学基金项目资助(50662002)
内蒙古自然基金项目资助(200711020210)
关键词
CEO2
密度泛函
电子结构
掺杂
CeO2 density function theory electronic structure doping
