A first principles study of chalcopyrite (AlGaMn)P2 alloys

In this paper, we have studied by using first-principle calculations for the electronic and magnetic properties of (Al_1-yMn_y)GaP₂ and Al(Ga_1-yMn_y)P₂ with y=0.03125, 0.0625, 0.09375, and 0.125 DMS . In Mn-doped AlGaP₂ chalcopyrite semiconductor, we have observed ferromagnetic ordering. The ferromagnetic Mn-doped AlGaP₂ chalcopyrite is the most energetically favorable one. Total energy calculations predicted that the ternary compound AlGaP₂ is indirect semiconductor with band gaps of 0.75eV. The spin polarized Al(GaMn)P₂ state (Al-rich system) is more stable than that of (AlMn)GaP₂ state (Ga-rich system) with the magnetic moment of 3.8μB/Mn. The Mn-doped AlGaP₂ yields strong half-metallic ground states. We are noted that this chalcopyrite and related materials can replace the Mn-doped III-V systems and open the way to room temperature spintronic devices.