原子与分子物理学报2011，Vol.28Issue(2)：333-337,5.DOI:10.3969/j.issn.1000-0364.2011.02.025
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
摘要
Abstract
Using first-principles density functional theory, we calculated the crystal structure, magnetism 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 NiFeSb 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/NiMnSbKey words
half-Heusler alloy/ magnetism/ electronic structure/ NiFeSb/NiMnSb分类
数理科学引用本文复制引用
文黎巍,王宇杰,裴慧霞,支联合..Half-Heusler合金NiFeSb和NiMnSb的磁性及电子结构的第一性原理研究[J].原子与分子物理学报,2011,28(2):333-337,5.基金项目
河南省周口师范学院青年科研基金项目(zknuqn201047B) （zknuqn201047B）
