NiMnSb化合物的原子无序对半金属性的影响

Effects of disorder of atoms on half-metallic character for NiMnSb compound

根据第一原理利用线性缀加平面波(LAPW)法,计算了half Heusler结构NiMnSb化合物3种原子有序态的电子能态密度分布.结果表明,不同的原子有序态间的转变无序将导致电子自旋极化率的降低或材料半金属性的消失.

The electronic band structures of three ordered states of half-Heusler NiMnSb were calculated by means of LAPW method according to first-principle. The result indicates that the transition disorder between different ordered band states will result in the decreasing of electronic spin polarizability and disappearing of half-metal character of materials.