%0 Journal Article
%T First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides
%A Li Cheng-Bin
%A Li Ming-Kai
%A Yin Dong
%A Liu Fu-Qing
%A Fan Xiang-Jun
%A <br>李承斌
%A 黎明锴
%A 尹　东
%A 刘福庆
%A 范湘军
%J 中国物理 B
%D 2005
%I 
%X A first principles study of the electronic properties and bulk modulus (B0 of the fcc and bcc transition metals, transition metal carbides and nitrides is presented. The calculations were performed by plane-wave pseudopotential method in the framework of the density functional theory with local density approximation. The density of states and the valence charge densities of these solids are plotted. The results show that B0 does not vary monotonically when the number of the valence d electrons increases. B0 reaches a maximum and then decreases for each of the four sorts of solids. It is related to the occupation of the bonding and anti-bonding states in the solid. The value of the valence charge density at the midpoint between the two nearest metal atoms tends to be proportional to B0.
%K density functional theory
%K plane-wave pseudopotential method
%K bulk modulus
%K charge density<br>金属跃迁
%K 电子散射
%K 密度函数
%K 金属碳化物
%K 金属氮化物
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=CD8D6A6897B9334F09D8D1648C376FB4&aid=C90A6D2D5924FAAAA3E3CDF10E91BDE3&yid=2DD7160C83D0ACED&vid=F3583C8E78166B9E&iid=708DD6B15D2464E8&sid=CE509777249FF025&eid=5763D6FC76EC3C43&journal_id=1009-1963&journal_name=中国物理&referenced_num=0&reference_num=33