曾坤, 郭志友, 王雨田, 赵华雄, 林竹. Ni掺杂AlN铁磁性的第一性原理研究[J]. 华南师范大学学报(自然科学版), 2010, 1(3): 58-61 .
引用本文: 曾坤, 郭志友, 王雨田, 赵华雄, 林竹. Ni掺杂AlN铁磁性的第一性原理研究[J]. 华南师范大学学报(自然科学版), 2010, 1(3): 58-61 .
ZHIYOU GUO, . FERROMAGNETISM OF Ni-DOPED AlN FROM FIRST-PRINCIPLES STUDY[J]. Journal of South China Normal University (Natural Science Edition), 2010, 1(3): 58-61 .
Citation: ZHIYOU GUO, . FERROMAGNETISM OF Ni-DOPED AlN FROM FIRST-PRINCIPLES STUDY[J]. Journal of South China Normal University (Natural Science Edition), 2010, 1(3): 58-61 .

Ni掺杂AlN铁磁性的第一性原理研究

FERROMAGNETISM OF Ni-DOPED AlN FROM FIRST-PRINCIPLES STUDY

  • 摘要: 本文采用密度泛函理论(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%浓度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.

     

    Abstract: Abstract: 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 present a promising dilute magnetic semi-conductor.

     

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