Theoretical Predictions of Electronic Structure and Half-Metallic Ferromagnetism in Al1-xMnxP Diluted Magnetic Semiconductors

The structural, electronic, and half-metallic ferromagnetic properties of ordered zinc blende Al1-xMnxP diluted magnetic semiconductors with concentrations (x = 0.0625, 0.125, and 0.25) are studied using first-principle calculations of density functional theory in order to seek out the possibility to use these materials for the spin injection in the field of spintronic applications. The electronic structures of Al1-xMnxP at all concentrations exhibit a half-metallic ferromagnetic behavior with 100% magnetic spin polarization and half-metallic gap. While, the analysis of partial densities of states reveals that strong hybridization between 3p (P) and 3d (Mn) partially filled states dominates the gap, which stabilizes the ferromagnetic state configuration associated with double-exchange mechanism. Also, the magnetic proprieties prove an integer total magnetization of 4 u(B) that confirms the half-metallic ferromagnetic feature of Al1-xMnxP compounds.