【摘要】 通过第一性原理计算,优化了铁磁性过渡离子掺杂的纤锌矿相硫化锌Fm0.125Zn0.875S(Fm=Fe、Co、Ni)的几何结构,计算了其电子结构,分析了其半金属性及其微观机制。结果表明:对不同的铁磁性杂质离子,Fm0.125Zn0.875S在费米面处的自旋极化率均为-100%,具有半金属性,是潜在的优质自旋注入材料。Fm0.125Zn0.875S具有较宽的自旋带隙,从而具有较高的居里温度和广泛的应用前景。Fe0.125Zn0.875S、Co0.125Zn0.875S和Ni0.125Zn0.875S的2×2×1超胞的磁矩分别为3.96μB、2.90μB和2.00μB,主要来自于铁磁性过渡离子Fe、Co和Ni离子。这3种离子的电子结构分别为eg2↑eg1↓t2g3↑,eg2↑eg2↓t2g3↑和eg2↑eg2↓t2g3↑t2g1↓。更多还原

【Abstract】 The geometrical structures of Fm0.125Zn0.875S(Fm=Fe,Co and Ni) were optimized,and their electronic structures were investigated by the first principles calculations based on the density functional theory.The negative complete spin polarization at the Fermi level was found for these compounds.Therefore,they are potential half-metallic ferromagnets and spin injectors.They have wide spin gaps,so they have high Curie temperatures possibly and wide application prospects.The supercell magnetic moments of Fe0.125Zn0.875S,Co0.125Zn0.875S and Ni0.125Zn0.875S are 3.96μB,2.90μB,2.00μB,respectively,which arise mainly from doped ferromagnetic ions.The electronic structures of Fe,Co and Ni ions are eg 2↑eg 1↓t2g 3↑,eg 2↑eg 2↓t2g 3↑ and eg 2↑eg 2↓t2g 3↑t2g 1↓,respectively.更多还原