作　　者： ; ; ; ;

机构地区： 华南师范大学光电子材料与技术研究所

出　　处： 《物理学报》 2009年第3期1917-1923,共7页

摘　　要： 采用基于密度泛函理论(DFT)的总体能量平面波超软赝势方法,结合广义梯度近似(GGA),对Cu掺杂AlN32原子超原胞体系进行了几何结构优化,计算了Cu掺杂AlN的晶格常数,能带结构,电子态密度和光学性质.结果表明,Cu掺杂AlN会产生自旋极化状态,能带结构显示半金属性质,掺杂后带隙变窄,长波吸收加强,能量损失明显减小.同传统的稀磁半导体(DMS)相比,Cu掺杂AlN不会有铁磁性沉淀物的问题,因为Cu本身不具有磁性.因而,Cu掺杂的AlN也许是一种非常有前途的稀磁半导体. The geometrical structure of Cu doped 32-atom supercell of AlN was optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on density functional theory （DFT）. Density of states,band structure and optical properties were calculated and discussed in detail. The results revealed that The Cu dopants were found spinpolarized. Band structures show a half metallic behaviour. The band gap of Cu-doped AlN reduced and the absorption ability to infrared visible light strengthened obviously,the loss of energy decrease The ferromagnetic ground state in Cu-doped AlN can be explained in terms of p-d hybridization mechanism. These results suggest that Cu-doped AlN may present a promising dilute magnetic semiconductor.

关 键 词： 第一性原理 铁磁性 光学性质

领　　域： [理学] [理学] [化学工程] [化学工程]