Cu掺杂的AlN铁磁性和光学性质的第一性原理研究

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AlN 32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. 关键词： AlN 第一性原理 铁磁性 光学性质

Ferromagnetism and the optical properties of Cu-doped AlN from first-principles study

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.