超软赝势方法对V/TiO_2薄膜电子态密度的计算  

Ultra-soft Pseudopotentials Study of the Electronic Density of State of V-ions Implantation on TiO2 Films

作　　者：张进福[1] 胡金江[1] 张礼刚[1] 

机构地区：[1]河北建筑工程学院

出　　处：《河北建筑工程学院学报》2009年第4期105-107,共3页Journal of Hebei Institute of Architecture and Civil Engineering

基　　金：张家口市科学研究技术指导项目(0921027B)

摘　　要：根据密度泛函理论和"总体能量—平面波"超软赝势方法计算了V3+和V4+掺杂金红石矿相纳米TiO2的能带结构和电子态密度,分析了V3+和V4+掺杂对W/TiO2晶体电子结构和光学吸收带边的影响.还对V3+和V4+掺杂的TiO2电子态密度进行了比较分析.A theoretical study of electronic properties of V/TiO2 structures is presented by using density functional theory and ultra soft pseudopotential plane wave. VASP software is used to compute the V/TiO2 supercells and electronic properties obtained. The calculated electronic densities,band structures and electronic density of states of V/TiO2 give the analysis of effects of light absorbance properties of V/TiO2 films,which also compares the results with different V-ions.

关 键 词：超软赝势方法  V3 +和V4 +离子 电子态密度 能带结构 

分 类 号：O484[理学—固体物理]