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

Lin Zhu | Zendy; Zhiyou Guo | Zendy; Bi Yan-Jun | Zendy; Yucheng Dong | Zendy

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

Author(s) -

Lin Zhu,

Zhiyou Guo,

Bi Yan-Jun,

Yucheng Dong

Publication year - 2009

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.58.1917

Subject(s) - pseudopotential , materials science , ferromagnetism , doping , density functional theory , band gap , condensed matter physics , dopant , atom (system on chip) , bimetal , electronic band structure , supercell , density of states , magnetic semiconductor , electronic structure , semiconductor , optoelectronics , computational chemistry , physics , chemistry , thunderstorm , meteorology , computer science , composite material , embedded system

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 statesband 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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