Half-Heusler合金NiFeSb和NiMnSb的磁性及电子结构的第一性原理研究  

A first-principles study of magnetism and electronic structure for NiFeSb and NiMnSb half-Heusler alloys

作　　者：文黎巍[1] 王宇杰[1] 裴慧霞[1] 支联合[1] 

机构地区：[1]周口师范学院物理与电子工程系,周口466001

出　　处：《原子与分子物理学报》2011年第2期333-337,共5页Journal of Atomic and Molecular Physics

基　　金：河南省周口师范学院青年科研基金项目(zknuqn201047B)

摘　　要：用基于密度泛函理论的第一性原理方法,计算了half-Heusler合金NiFeSb和NiMnSb的晶体结构、磁性及电子结构.计算结果表明,磁性原子Fe和Mn在两种合金的总磁矩中贡献最大,在NiFeSb总磁矩中,Ni原子贡献比例接近在NiMnSb中的2倍,而Sb原子的贡献比例是在NiMnSb中的1/5;两种合金的自旋向上能带都具有明显的金属特征,而自旋向下能带有明显的差别;两种合金费米能级以下的总态密度(DOS)主要由Ni—3d和Fe—3d(Mn—3d)态决定,费米能级以上主要由Fe—3d(Mn—3d)自旋向下部分决定.Using first-principles density functional theory, we calculated the crystal structure, magnet- ism and electronic structure of half-Heusler alloys NiFeSb and NiMnSb. The calculated results show that for both alloys the contribution of the spin magnetic moment of Fe or Mn magnetic atom to the total moments is largest. The contribution proportion of Ni atom in NiFeSh is about double than that in NiMnSb, and the contribution proportion of Sb atom in NiMnSb is in the ratio 1/5. The majority spin bands of two alloys have visible metallic character and the minority spin bands have obvious difference. The total DOS below the Fermi level is decided by the states of Ni-3d and Fe--3d（Mn--3d）and that upwards the Fermi level is decided by the minority spin part of Fe-3d（Mn-3d）.

关 键 词：half-Heusler合金 磁性 电子结构 NiFeSb NIMNSB 

分 类 号：O482[理学—固体物理]