山东建筑大学学报2012，Vol.27Issue(4)：386-389,4.
V掺杂ZnO性质的第一性原理研究
First-principle study on properties of V-doped wurtzite ZnO
摘要
Abstract
The band structure, total density of states and partial density of states of pure and V-doped wurtzite ZnO have been investigated by using the first-principle ultrasoft pseudo potential approach of the plane wave. The calculation indicates that the lattice of ZnO has a little inflation, and that the band gap is reduced by V doping. The impurity energy level lies near the bottom of the conduction band, the Fermi energy level enters into the conduction band and the impurity energy level. The spin density of states is asymmetric, the number of spin-up electrons is more than the number of spin-down electrons. V-doped wurtzite ZnO system shows net magnetic moment and is magnetized by integrating the density of states. There is a clear overlap between V-3d and 0-2p states density by V doping, forming hybrid pd states.关键词
密度泛函理论/第一性原理/V掺杂ZnOKey words
density functionality theory/ first principle/ V-doped ZnO分类
数理科学引用本文复制引用
王丽丽,季燕菊,付刚..V掺杂ZnO性质的第一性原理研究[J].山东建筑大学学报,2012,27(4):386-389,4.基金项目
山东省优秀中青年科学家奖励基金(BS2011CL026) （BS2011CL026）
