作　　者： ; ; ; ; (邓军权）;

机构地区： 重庆师范大学物理与电子工程学院

出　　处： 《原子与分子物理学报》 2015年第3期466-472,共7页

摘　　要： 采用基于密度泛函理论的第一性原理平面波超软赝势法,对理想纤锌矿Al N及不同浓度的Cu掺杂Al N的超晶胞结构进行了几何优化,计算并分析了它们的电子结构、磁电性质和光学性质.结果表明,随着Cu掺杂浓度的增加,Cu 3d态电子与其近邻的N 2p态电子杂化减弱,体系由直接带隙半导体的半金属铁磁性向间接带隙半导体的金属性转变,体系磁矩减弱,最后消失.Cu掺杂后体系介电函数虚部和复折射率函数在低能区发生明显变化,增强了体系对低频电磁波的吸收.当Cu浓度增加时体系对高频电磁波的吸收也随之加强. The geometrical structures with different concentrations of Cu doped AlN were optimized by using the first principle density functional theory based on the full potential linearized augumented plane wave method .The electronic structures, magnetic and optical properties were calculated and discussed in detail.The results show that with the increasing of Cu doping concentrations, the hybridization of Cu 3d and its neighboring N 2p elec-trons weakens gradually and the system changes from a half ferromagnetic metal with direct band gap to a metal with indirect band gap.Simultaneously, magnetic moments of the system weakened and finally disappear.The i-maginary part of dielectric functions and complex refractive index functions in the low energy region changes obvi-ously with Cu doping.The absorption of low and high frequency electromagnetic waves are both enhanced with the increasing concentrations of Cu.

关 键 词： 掺杂 电子结构 铁磁性 光学性质 第一性原理

领　　域： [理学] [理学] [一般工业技术] [理学] [理学]