%0 Journal Article
%T First-principles study of electronic structure for Cd-doped wurtzite ZnO<br>Cd掺杂纤锌矿ZnO电子结构的第一性原理研究
%A Tang Xin
%A Lü Hai-Feng
%A Ma Chun-Yu
%A Zhao Ji-Jun
%A Zhang Qing-Yu
%A <br>唐鑫
%A 吕海峰
%A 马春雨
%A 赵纪军
%A 张庆瑜
%J 物理学报
%D 2008
%I 
%X Using the density-functional theory (DFT) combined with the projector augumented wave (PAW) method, we have investigated the electronic structure of Cd-doped wurtzite ZnO. Analysis of the band structures, density of states (DOS) and partial density of states (PDOS) of CdxZn1-xO shows that the valence band maximum (VBM) is determined by O-2p states and the conduction band minimum (CBM) is occupied by the hybrid Cd-5s and Zn-4s orbital. The energy of CBM decreases and the energy of VBM increases with increasing Cd-doped concentrations. Both effects lead to narrowing of the band gap. Furthermore, it was found that Cd-doped can cause tensile strain in the crystal structure, which also reduces the band gap.
%K density functional theory
%K electronic structures
%K Cd-doped ZnO<br>密度泛函理论，
%K 电子结构，
%K Cd掺杂ZnO
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=68B77686F41A4115099D027892135105&yid=67289AFF6305E306&vid=11B4E5CC8CDD3201&iid=0B39A22176CE99FB&sid=63025EFC6CC49145&eid=AF41770817DB8958&journal_id=1000-3290&journal_name=物理学报&referenced_num=1&reference_num=35