铁磁性过渡离子掺杂对纤锌矿相硫化锌电子结构的影响  

Influence of Ferromagnetic Transition Dopants on the Electronic Structures of Wurtzite ZnS

作　　者：董会宁[1] 张博[2] 陈沛达[1] 张翠玲[3] 刘俊[1] 

机构地区：[1]重庆邮电大学数理学院,重庆400065 [2]重庆邮电大学通信学院,重庆400065 [3]重庆工商大学计算机科学与信息工程学院,重庆400067

出　　处：《无机化学学报》2012年第7期1447-1452,共6页Chinese Journal of Inorganic Chemistry

基　　金：重庆市自然科学基金(No.CSCT2010BB4405和CSTC2008BB4083)资助项目

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↓。The geometrical structures of Fm_0.125 Zn_0.875S （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 Fe_0.125 Zn_0.875S、Co_0.125Zn_0.875Sand Ni_0.125Zn_0.875S are 3.96μ_B, 2.90μ_B, 2.00μ_B, respectively, which arise mainly from doped ferromagnetic ions. The electronic structures of Fe, Co and Ni ions are e_g^2↑e_g^1↓t_2g^3↑,e_g^2↑e_g^2↓t_2g^3↑and e_g^2↑e_g^2↓t_2g^3↑t_2g^1↓respectively.

关 键 词：半金属铁磁体 电子结构 超胞磁矩 

分 类 号：O641[理学—物理化学]