%0 Journal Article
%T First principles study of the electronic structure of ReSi1.75<br>ReSi1.75电子结构的第一性原理研究
%A Qiu An-Ning
%A Zhang Lan-Ting
%A Wu Jian-Sheng
%A <br>邱安宁
%A 张澜庭
%A 吴建生
%J 物理学报
%D 2007
%I 
%X First principles full-potential linearized augmented plane wave method with local density approximation(LDA)was applied to calculate the ground state properties of ReSi_ 1.75 crystal.Optimized results show that the equilibrium lattice constant of ReSi_ 1.75 is smaller than experimental data by about 0.6%.On the basis of LDA results,LDA U method was used to calculate the electronic structure.When U_ eff=U-J=4.4?eV,ReSi_ 1.75 has a narrow gap semiconductor band structure with an indirect gap of 0.12 ?eV and a direct gap of 0.36?eV.Effective mass calculation shows the highly anisotropic character of ReSi_ 1.75 crystals.The density of sates changes sharply near Fermi level,thus the thermoelectric properties can be improved by doping.
%K ReSi1
%K 75
%K local density approximation
%K self-interaction correction
%K electronic structure<br>ReSi1.75，
%K 局域密度近似，
%K 自相互修正作用，
%K 电子结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=BE6B4F2DA5A6AFC6&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=5D311CA918CA9A03&sid=EAA6CDD83DDB3245&eid=29FF212064601AD0&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=27