摘要
采用密度泛函理论(DFT)的总体能量的平面波超软赝势方法,结合广义梯度近似(GGA),对Ni掺杂AlN32原子超原胞体系分别进行了几何结构优化,计算和分析了Ni掺杂AlN的结构、能带、电子态密度、集居数及体系总能.结果表明,Ni掺杂AlN会产生自旋极化,能带结构显示6.25%Ni掺杂AlN呈现半金属性质,有铁磁性,铁磁性可以用Ni和相邻的N之间的p-d杂化机制来解释.Ni掺杂的AlN应该是一种有应用前景的稀磁半导体DMS.
The geometrical structure of Ni doped 32-atom supercell of AlN was investigated using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory（DFT）.Band structures,partial density of states,mulliken charges,electron density differences and total-energy of Ni doped AlN crystals were calculated and analyzed in details.The results revealed that the Ni dopants were found spin polarized.Band structures show a half metallic behaviour.The ferromagnetic ground state in Ni-doped AlN can be explained in terms of p-d hybridization mechanism.These results suggest that Ni-doped AlN presents a promising dilute magnetic semi-conductor.
出处
《华南师范大学学报（自然科学版）》
CAS
北大核心
2010年第3期58-61,共4页
Journal of South China Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(60877069)
广东省科技攻关资助项目(2007A010500011
2008B010200041)
