Half-Metallic Ferromagnetism in Chalcopyrite (AlGaMn)‎P2 Alloys

Abstract EN

We studied the electronic and magnetic properties of (Al1−yMn y)GaP2 (Ga-rich) and Al(Ga1−y Mn y)P2 (Al-rich) with y = 0.03125, 0.0625, 0.09375, and 0.125 by using the first-principles calculations.

The ferromagnetic Mn-doped AlGaP2 chalcopyrite is the most energetically favorable one.

The spin polarized Al(GaMn)P2 state (Al-rich system) is more stable than spin polarized (AlMn)GaP2 state (Ga-rich) with the magnetic moment of 3.8 μ B /Mn.

The Mn-doped AlGaP2 yields strong half-metallic ground states.

The states of host Al, Ga, or P atoms at the Fermi level are mainly a P-3p character, which mediates a strong interaction between the Mn-3d and P-3p states.