%0 Journal Article
%T First principles calculations on anatase implanted by V+<br>V+注入锐钛矿TiO2第一性原理研究
%A Hou Xing-Gang
%A Liu An-Dong
%A <br>侯兴刚
%A 刘安东
%J 物理学报
%D 2007
%I 
%X V+ were implanted into anantase films by metal ion implantation. The electronic band structures of TiO2 films doped with V+ were calculated using a self-consistent full-potential linearized augmented plane-wave method within the first principles formalism. Influence of implantation on TiO2 films were examined by ultraviolet-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V+ plays a significant role in red shift of ultraviolet-visible absorbance spectrum. It was also found that the optical band gap of TiO2 films decreases, with increasing amount of V+.
%K V+ implantation
%K TiO2
%K full-potential linearized augmented plane-wave method
%K band structure<br>V+注入，
%K TiO2，
%K 全势线性缀加平面波方法，
%K 能带结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=CD31CE32898523DE&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=5D311CA918CA9A03&sid=9D58AD18633D8B7A&eid=F1056609C31FBE60&journal_id=1000-3290&journal_name=物理学报&referenced_num=1&reference_num=17