Open AccessFerromagnetism and the optical properties of Cu-doped AlN from first-principles study
Author(s) -
Lin Zhu,
Zhiyou Guo,
Bi Yan-Jun,
Dong Yang
Publication year - 2009
Publication title -
wuli xuebao
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.