%0 Journal Article
%T Ab Initio Study of Structural and Electronic Properties of Sodium Bromide
%A REN Ping
%A DENG Hui-Yong
%A ZHANG Jun-Xi
%A DAI Ning
%A
任平
%A 邓惠勇
%A 张俊喜
%A 戴宁
%J 中国物理快报
%D 2008
%I
%X The structural and electronic properties of sodium bromide (NaBr) are investigated by the density functional theory (DFT) within the generalized gradient approximation (GGA) for the exchange and correlation energy. Theequilibrium lattice constant, bulk modulus and its pressure derivative are obtained by fitting the calculated total energy to the third-order Birch--Murnaghan equation of state. The band structure along the higher symmetry axes in the Brillouin zone, the density of states (DOS) and the partial density of states (PDOS) are presented. The results have been discussed and compared with the available experimental and theoretical data.
%K 61
%K 50
%K Ah
%K 71
%K 20
%K Dg
%K 71
%K 15
%K Mb
溴化钠
%K 结构
%K 介电性能
%K 密度泛函理论
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=B03D6B8C0D03905C67C31C24F0D33EA0&yid=67289AFF6305E306&vid=C5154311167311FE&iid=CA4FD0336C81A37A&sid=CEC789B3C68C3BB3&eid=AD16A18DBD734D13&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=16