p，n型掺杂剂与Mn共掺杂GaN的电磁性质

采用基于密度泛函理论的第一性原理平面波赝势法计算Mg，Zn，Si，O和Mn共掺GaN，分析比较共掺杂后的电子结构和磁学性质，并分别用平均场近似的海森伯模型和Zener理论估算共掺杂后体系的居里温度（T_C）.计算表明：共掺杂后体系均在能隙深处产生自旋极化杂质带，具有半金属性，能产生自旋注入.p型共掺杂（GaN：Mn-Mg＼Zn）后体系具有较GaN：Mn更稳定的FM态且能使T_C升高；而n型共掺杂（GaN：Mn-Si＼O）后体系FM态稳定性 关键词： Mg Zn Si O和Mn共掺GaN 第一性原理 T_C）')" href="#">居里温度（T_C）

Electronic and magnetic properties of p,n type dopant and Mn co-doped GaN

Calculation of electronic structures and magnetic properties of Mg （or Zn＼Si＼O） and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential （PWP） based on density functional theory. Estimation of Curie temperature was achieved by using Heisenberg model in the mean-field approximation and Zener theory，respectively. The spin polarized impurity bands of deep energy levels are found for several co-doped systems, which are half metallic and suitable for spin injectors. Compared with GaN：Mn，p-type co-doped （GaN：Mn-Mg＼Zn） systems exhibit more stable ferromagnetic state and a significant increase in T_C. Nevertheless，n-type co-doped （GaN：Mn-Si＼O） systems fail to increase the T_C and stability of ferromagnetic state.