|
First-principle Study for AlxGa1-xP and Mn-doped AlGaP2 Electronic Properties |
Journal of Magnetics, Volume 20, Number 4, 31 Dec 2015, Pages 331-335 |
Byung-Sub Kang (Nanotechnology Research Center, Dept. of Nano Science and Mechanical Engineering), Kie-Moon Song * (Nanotechnology Research Center, Dept. of Nano Science and Mechanical Engineering) |
Abstract |
The ferromagnetic and electronic structure for the AlxGa1-xP and Mn-doped AlGaP2 was studied by using the self-consistent full-potential linear muffin-tin orbital method. The lattice parameters of un-doped AlxGa1-xP (x= 0.25, 0.5, and 0.75) were optimized. The band-structure and the density of states of Mn-doped AlGaP2 with or without the vacancy were investigated in detail. The P-3p states at the Fermi level dominate rather than the other states. Thus a strong interaction between the Mn-3d and P-3p states is formed. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the (Mn-3d)-(P-3p)-(Mn-3d) hybridization, which is attributed by the partially filled P-3p bands. The holes are mediated with keeping their 3d-characters, therefore the ferromagnetic state is stabilized by this double-exchange mechanism.
|
Keywords: chalcopyrite and luzonite; ferromagnetic half-metallicity; first-principle |
DOI: http://dx.doi.org/10.4283/JMAG.2015.20.4.331 |
Full Text: PDF |
|
|
![](/journal/bbs/images/icon/eng/list.gif) |
|
|