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

作　　者：姚仲瑜[1] 林红[1] 孙书娟[1] 潘孟美[1] 羊现长[1] 刘汉军[1] 

机构地区：[1]海南师范大学物理与电子工程学院,海口571158

出　　处：《原子与分子物理学报》2012年第3期511-516,共6页Journal of Atomic and Molecular Physics

基　　金：海南省自然科学基金(110006)

摘　　要：采用基于第一性原理的全势能线性缀加平面波方法对闪锌矿结构MnSb和MnBi的电子结构进行自旋极化计算.闪锌矿结构MnSb和MnBi处于晶格平衡时都是半金属性的,并且它们自旋向下电子能带带隙分别是1.32 eV和1.27 eV.闪锌矿结构MnSb和MnBi的自旋总磁矩都为4.00μ●/formula,总磁矩主要来源于Mn的原子磁矩,Sb和Bi的原子磁矩对总磁矩的贡献很小而且为负值,它们具有明显的铁磁性特征.使晶体晶格在±10%的范围内发生各向同性形变,对闪锌矿结构MnSb和MnBi的电子结构进行计算.计算结果表明,当晶格各向同性形变分别为-1%～10%和-4%～10%时,闪锌矿结构MnSb和MnBi仍然保持半金属铁磁性,并且总磁矩都稳定于4.00μ●/formula.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 per- formed. 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 4.00μg/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. O0 μg/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 

分 类 号：O562.1[理学—原子与分子物理]