线性缀加平面波法计算掺杂钨和钒锐钛矿二氧化钛的电子结构  

Calculation of Electronic Structure of Anatase TiO_2 Doped with W and V by the Linearized Augmented Plane Wave Method

作　　者：廖斌[1] 覃礼钊[1] 侯兴刚[1] 刘安东[1] 

机构地区：[1]北京师范大学低能核物理研究所教育部射线束技术与材料改性重点实验室北京市辐射中心,北京100875

出　　处：《化学学报》2008年第2期281-284,共4页Acta Chimica Sinica

摘　　要：利用基于密度泛函理论的线性缀加平面波(LAPW)法,计算未掺杂和掺杂钨和钒的锐钛矿TiO_2晶体的能带和电子态密度.计算结果表明,钨和钒的掺杂能够使锐钛矿TiO_2的能带明显变窄.The electronic state density and energy bands of doped and un-doped anatase TiO2 were studied by the linearized augmented plane wave method based on the density functional theory. The calculation shows that the energy bands of TiO2 crystals doped with W and V become narrower, resuling in a remarkable red-shift in the absorption spectrum.

关 键 词：TIO2 能带结构 电子态密度 线性缀加平面波(LAPW) 

分 类 号：O482[理学—固体物理]