原子与分子物理学报2012，Vol.29Issue(3)：511-516,6.DOI:10.3969/j.issn.1000-0364.2012.03.023
第一性原理研究闪锌矿结构MnSb和MnBi半金属性和磁性的稳定性
Stability of half-metallicity and magnetism of zinc-blende MnSb and MnBi: A first-principles investigation
摘要
Abstract
Using the first-principles full-potential linearized augmented plane wave (FP-LAPW) method, the spin-polarized calculations of electronic structure for the zinc-blende MnSb and MnBi have been performed. Zinc-blende MnSb and MnBi at their equilibrium lattice constants are half-metallic with spin-down energy gaps of 1. 32 and 1. 27 eV, respectively. The two compounds have a same total magnetic moment of 4. 00 fie/formula. The total magnetic moment comes mostly from magnetic moment on Mn, and Sb and/or Bi contribute small but negative moment to it. The electronic structure of zinc-blende MnSb and MnBi have been calculated with the lattice uniform strain between ?10% and +10%. The calculated results indicate that zinc-blende MnSb and MnBi can maintain half-metallic ferromagnetism and keep the same total magnetic moment of 4. 00 (iB/formula from ?1% to 10% and from ?4% to 10% uniform strain, respectively.关键词
稳定性/半金属/第一性原理/磁性/态密度Key words
stability/half-metallicity/first-principles/magnetism/density of state分类
数理科学引用本文复制引用
姚仲瑜,林红,孙书娟,潘孟美,羊现长,刘汉军..第一性原理研究闪锌矿结构MnSb和MnBi半金属性和磁性的稳定性[J].原子与分子物理学报,2012,29(3):511-516,6.基金项目
海南省自然科学基金(110006) （110006）
