%0 Journal Article
%T First-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2<br>Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究
%A Zhang Zhen-Duo
%A Hou Qing-Yu
%A Li Cong
%A Zhao Chun-Wang
%A <br>张振铎
%A 侯清玉
%A 李聪
%A 赵春旺
%J 物理学报
%D 2012
%I 
%X According to the plane wave ultra-soft pseudo potential technique of density function theory, we perform the first-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2 with different Nd concentrations, along with those of pure anatase TiO2. The calculation results show that, within the concentration range of Nd set by this article, with the doping concentration decreasing, the band gap becomes narrow, and the absorption spectrum is red shifted more considerably. The experimental results are in accordance with the calculation results.
%K heavily Nd-doped
%K anatase TiO2
%K red shift
%K first principle<br>Nd高掺杂
%K 锐钛矿相TiO2
%K 红移
%K 第一原理
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=78F360FC29C479113F693BE9816F25D1&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=708DD6B15D2464E8&sid=5F7A84B838D45EE5&eid=5F7A84B838D45EE5&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=28