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中国物理学会期刊

Cu掺杂的AlN铁磁性和光学性质的第一性原理研究

CSTR: 32037.14.aps.58.1917

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

CSTR: 32037.14.aps.58.1917
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  • 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.

     

    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.

     

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