物理学报2011，Vol.60Issue(3)：555-559,5.
(Zn,Al)O电子结构第一性原理计算及电导率的分析
First-principles calculation of electronic structure of (Zn,Al) O and analysis of its conductivity
摘要
Abstract
The electronic structures of ZnO and (Zn, Al)O are investigated by using the first-principles pseudopotential plane wave method in the generalized gradient approximation. The effects of Al doping on the bonding of ZnO and the interaction between electrons are analyzed from atomic population, bond population, energy band and electronic density of states based on the molecular orbital theory. Carrier concentration of (Zn, Al )O is calculated from the first-principles calculations, furthermore the change in ZnO conductivity is analyzed. The carrier concentration and the conductivity of ZnO are increased significantly by Al doped ZnO compared with the experimental results.关键词
第一性原理/电子结构/电导率/(Zn,Al)OKey words
first-principles/ electronic structures/ conductivity/ ( Zn, Al) O引用本文复制引用
刘建军..(Zn,Al)O电子结构第一性原理计算及电导率的分析[J].物理学报,2011,60(3):555-559,5.基金项目
国家自然科学基金青年科学基金(批准号:11004071)和淮北师范大学青年科学基金(批准号:700283)资助的课题. （批准号:11004071）
