%0 Journal Article
%T Investigation on the broadening of band gap of wurtzite ZnO by Mg-doping<br>Mg掺杂ZnO所致的禁带宽度增大现象研究
%A Jin Xi-Lian
%A Lou Shi-Yun
%A Kong De-Guo
%A Li Yun-Cai
%A Du Zu-Liang
%A <br>靳锡联
%A 娄世云
%A 孔德国
%A 李蕴才
%A 杜祖亮
%J 物理学报
%D 2006
%I 
%X The electronic structure of pure and Mg-doped wurtzite ZnO has been investigated by using first-principles ultrasoft pseudopotential method in the generalized gradient approximation. The calculation indicates that the band gap of ZnO broadens with increasing Mg-doping concentrations. Our work shows that the bottom of conduction band is determined by the Zn 4s electron states which can shift to a higher energy due to Mg-doping.
%K density functional theory
%K pseudopotential methods
%K Mg-doped wurtzite ZnO<br>密度泛函理论
%K 赝势
%K Mg掺杂ZnO
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=C32EE3A76550DCB9&yid=37904DC365DD7266&vid=E514EE58E0E50ECF&iid=9CF7A0430CBB2DFD&sid=B4C13B3FFDDAC767&eid=33CB30AAD7ACE7E5&journal_id=1000-3290&journal_name=物理学报&referenced_num=18&reference_num=27