VO_2晶体电子结构及其掺杂的第一性原理研究

运用密度泛函平面波赝势(PWP)和广义梯度近似(GGA)方法,对二氧化钒(VO2)两种不同晶体电子结构进行了计算.研究了低温单斜晶型和高温四方晶型结构的VO2电子态密度(DOS)和能带(energyband)结构,通过分析发现,四方晶的金属性比较明显,这是由于电子态密度和能带结构分析结果表明不同特性产生的原因是V原子的3d电子贡献不同导致的.本文中我们还将部分O原子替换为F原子后对单斜晶替位掺杂进行了的计算讨论,本文的计算结果都较好地符合实验结果,表明密度泛函平面波赝势和广义梯度近似方法可以用来描述VO2的结构和性质.我们认为,这种方法应用于描述氧化物的电子结构和性质是一种新的探索.

Electronic structure and doping of VO_2 by first principles analysis

Electronic structures of two types of VO2 crystal have been computed by means of plane wave pseudopotential method (PWP) with generalized gradient approximation (GGA) in this paper.The density of states (DOS) and energy band structure of the monoclinic crystal in low temperature and the tetragonal crystal in high temperature have been studied.After analysis,After analysis, for the latter, the metal property is ovbious, which is in consist with the existed experiment results. Moreover,by analysis with electronic density of states (DOS) and energy band structure we have found that the different properties attribute to 3d electrons in V atoms and their non-local character is different in different structures.In this paper we have also substituted the partial F atoms for O atoms in the monoclinic crystal and computed the case of substitution doping.The results agree well with the experiment results.It indicates that the plane wave pseudo potential method (PWP) with generalized approximation (GGA) can be used to describe the structure and properties of VO2.We think it is a new exploration to describe the electronic structure and properties of the oxides.