掺杂ZnTe对电子结构与磁性质的影响
Magnetism and electronic structure of doping semiconductor ZnTe

为了研究了Mn、 Fe、Co、Ni掺杂ZnTe电子结构和磁性的影响. 本文基于第一性原理的数值基组的方法计算了: Mn、 Fe、Co、Ni掺杂ZnTe的能带结构、态密度, 分析了掺杂结构的稳定性和磁性性质，结果发现：Mn、 Fe、Co、Ni掺杂体系的杂质替换能分别为-1.14eV, -1.23eV, 39.95eV, -4.32eV, 表明：Mn、 Fe、 Ni掺杂的ZnTe体系在实验上较容易实现. Mn、Co掺杂ZnTe导致体系产生的总磁矩分别为0.997μB, 1.103μB, 其中磁性体系磁性的主要来源于Mn、Co原子在Zn位的取代而引起，Mn原子贡献的磁矩为0.013μB, Co原子贡献的磁矩为1.079μB; Mn、Co掺杂ZnTe产生的局域磁性主要取决于Mn、Co的d轨道和Te的p轨道相互耦合作用.
Based on the density functional theory to study the e？ect of Mn, Fe, Co and Ni doped semiconductor ZnTe, by examining the magnetism, band structures and density of states; it is found that the impurity energy of Mn, Fe, Co, Ni doping at the Zn position are -1.14eV, -1.23eV, 39.95eV, -4.32eV, respectively; so that the Mn, Fe and Ni doped ZnTe systems are easy to implement in experiment. The total magnetic moment of Mn、Co doped semiconductor ZnTe system are 0.997μB, 1.103μB; comes from instanton Mn atom 0.013μB and Co atom 1.079μB; because of Mn, Co d orbitals and Te p orbitals of mutual coupling.