First-principle Study for AlxGa1-xP and Mn-doped AlGaP2 Electronic Properties

  • Kang, Byung-Sub ;
  • Song, Kie-Moon
  • Received : 2015.07.31
  • Accepted : 2015.12.10
  • Published : 2015.12.31


The ferromagnetic and electronic structure for the $Al_xGa_{1-x}P$ and Mn-doped $AlGaP_2$ was studied by using the self-consistent full-potential linear muffin-tin orbital method. The lattice parameters of un-doped $Al_xGa_{1-x}P$ (x = 0.25, 0.5, and 0.75) were optimized. The band-structure and the density of states of Mn-doped $AlGaP_2$ 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.


chalcopyrite and luzonite;ferromagnetic half-metallicity;first-principle


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Supported by : Konkuk University