%0 Journal Article
%T First-principles study of Ni-based metal compound<br>Ni基金属间化合物第一性原理研究
%A Tang Zhi-Qiang
%A Qi Yan-Yong
%A Yi Yong
%A Ding Zhi-Jie
%A <br>唐志强
%A 齐砚勇
%A 易勇
%A 丁志杰
%J 物理学报
%D 2012
%I 
%X The rare earth-transition (R-T) intermetallics has excellent physical and chemical properties. The electronic structure, the band structure and the magnetic properties of the compound Ni13Nd3B2 are studied by using the first-principles plane wave pseudopotential method and the local spin-density approximation (LSDA). The calculation results indicate that this system is a metallic conductor with a very small band gap. The system has very complex bonding, where Nd atoms and the neighboring Ni and B atoms form ionic banding, whereas Ni atoms and the neighboring Ni atoms form covalent bonding. Under LSDA approximation, the system has Nd-Ni ferromagnetic coupling, and the total magnetic moment ( ≈ 8.4329μB) is provided by the local Nd magnetic moment. The Nd-4f, Ni-3p, Nd-5p electron spin splittings due to spin polarization result in the magnetic system.
%K density functional theory
%K electronic structure
%K magnetic property
%K rare earth-transition metal compound<br>密度泛函理论
%K 电子键结构
%K 磁性能
%K 稀土过渡金属间化合物
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=790A9358A1C1D6558E0B4DB2653BF570&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=B31275AF3241DB2D&sid=89ACD33923E2207D&eid=89ACD33923E2207D&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=12