物理学报2011，Vol.60Issue(4)：599-603,5.
Sb系half-Heusler合金磁性及电子结构的第一性原理研究
First-principles study of magnetism and electronic structure of Sb-containing half-Heusler alloys
摘要
Abstract
Using the first-principles density functional theory, we calculate the crystal structures, magnetisms and electronic structures of Sb-containing half-Heusler alloys XYSb(X = Ni, Pd, Pt; Y = Mn, Cr). The calculation results show that alloy NiMnSb is half-metal and the others are metals at equilibrium lattice constant. The contribution of the spin magnetic moment of Y element to the total moment is largest for all alloys. It is found that the Fermi level of the minority spin band shifts closer to the bottom of spin-down conduction band with atomic number of X element reducing. The Fermi level moves up due to the compressive strain, away from p bands of Sb atom. Under the compresive stress, PtMnSb, PdMnSb and NiCrSb can induce metal half-metal transitions.关键词
第一性原理/磁性/电子结构/金属-磁性半金属转变Key words
first-principles/ magnetism/ electronic structure/ metal half-metal transition引用本文复制引用
文黎巍,王玉梅,裴慧霞,丁俊..Sb系half-Heusler合金磁性及电子结构的第一性原理研究[J].物理学报,2011,60(4):599-603,5.基金项目
河南省周口师范学院青年科研基金(批准号:zknuqn201047B)资助的课题. （批准号:zknuqn201047B）
