%0 Journal Article
%T Electronic Structures of PbMoO4 Crystals with F-Type Colour Centres<br>Electronic Structures of PbMoOa Crystals with F-Type Colour Centres
%A CHEN Jian-Yu
%A ZHANG Qi-Ren
%A LIU Ting-Yu
%A SHAO Ze-Xu
%A PU Chun-Ying
%A <br>陈建玉
%A 张启仁
%A 刘廷禹
%A 邵泽旭
%A 濮春英
%J 中国物理快报
%D 2007
%I 
%X Electronic structures of PbMoO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xa） method. The calculated results show that F and F＋ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV and 2.197eV, respectively, corresponding to the 580nm absorption bands in PbMoO4 crystal. The 580nm absorption band in PbMoO4 is originated from the F-type colour centres.
%K 61
%K 72
%K Ji
%K 61
%K 72
%K Bb
%K 71
%K 15
%K -m<br>电子结构
%K 晶体
%K 色散
%K 吸收作用
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=03664AC44D480818EAEE1C30AA48C490&yid=A732AF04DDA03BB3&vid=B91E8C6D6FE990DB&iid=B31275AF3241DB2D&sid=14DD4EE1ABB958C5&eid=8D0822DF60ACC08F&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=0