%0 Journal Article
%T Fist-principle calculation for electronic structure of M''-GdTaO_4<br>M''型GdTaO_4电子结构的第一性原理研究
%A Gu Mu
%A Lin Ling
%A Liu Bo
%A Liu Xiao-Lin
%A Huang Shi-Ming
%A Ni Chen
%A <br>顾牡
%A 林玲
%A 刘波
%A 刘小林
%A 黄世明
%A 倪晨
%J 物理学报
%D 2010
%I 
%X The electronic structure of M'type GdTaO4 is studied by first-principle pseudopotential calculation within the frame of density-functional theory.The calculated band structure of M'-GdTaO4 revealed that the top of the valence band is dominated by O-2p and the bottom of the conduction band is dominated by e orbits of Ta-5d.The spin-up and spin-down electrons of Gd-4f are located at 6.27 eV below the top of the valence band and at 3.01 eV above the bottom of the conduction band when on-site Coulomb interactio...
%K M\'type GdTaO4
%K first-principle calculation
%K band structure
%K density of states<br>M’型钽酸钆，
%K 第一性原理计算，
%K 能带，
%K 态密度
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=A7BF5793CAA035B147EE7C83C3338FAE&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=E158A972A605785F&sid=EA99B0049CCE231E&eid=F3006F85344912FD&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=34