%0 Journal Article
%T First-Principles Calculation of ZnO Doped with Ag<br>Ag掺杂ZnO的第一性原理计算
%A Wan Qixin
%A Xiong Zhihu
%A Rao Jianping
%A Dai Jiangnan
%A Le Shuping
%A Wang Guping
%A Jiang Fengyi
%A <br>万齐欣
%A 熊志华
%A 饶建平
%A 戴江南
%A 乐淑萍
%A 王古平
%A 江风益
%J 半导体学报
%D 2007
%I 
%X A method using first principles and pseudopotentials based on density functional theory is applied to calculate the geometric structure,the formation energy of impurities,and the electronic structure of ZnO doped with Ag.The calculations indicate that ZnO doped with Ag expands.Furthermore,Ag dopants prefer to occupy the substitutional Zn sites,and an Ag substitution at a Zn site behaves as a deep acceptor.Our results are in good agreement with other calculated and experimental results.
%K ZnO
%K Ag
%K first principles
%K electronic structure<br>ZnO
%K Ag
%K 第一性原理
%K 电子结构
%K 掺杂
%K 第一性原理
%K 计算
%K Doped
%K 实验
%K 结果
%K 替代
%K 晶格膨胀
%K 研究
%K 系统
%K 比较
%K 电子结构
%K 形成能
%K 几何结构
%K 赝势法
%K 密度泛函理论
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=5B3AB970F71A803DEACDC0559115BFCF0A068CD97DD29835&cid=1319827C0C74AAE8D654BEA21B7F54D3&jid=025C8057C4D37C4BA0041DC7DE7C758F&aid=DB0A58F40AA105C1&yid=A732AF04DDA03BB3&vid=D3E34374A0D77D7F&iid=94C357A881DFC066&sid=A7379F6713A46835&eid=27A3D4EE1F52A91C&journal_id=1674-4926&journal_name=半导体学报&referenced_num=0&reference_num=20