Abstract

Using the first-principles in the framework of density functional theory, the structural properties, electronic structure, and magnetism of V-doped aluminum nitride (AlN) were investigated. The calculations were carried out using the method based on pseudopotential, employed exactly as implemented in Quantum ESPRESSO code. For (x = 6.25%) Al_0.9375V_0.0625N and (x = 12.5%) Al_0.875V_0.125N concentrations, a half-metallic behavior with 100% carrier spin polarization of the conduction carriers in the ground state was found. The calculations showed that the substitution of a V atom at the Al site (Al_0.9375V_0.0625N compound) introduces a magnetic moment of 2.0 μ_B, while two V atom substitutions (Al_0.875V_0.125N compound) introduce a magnetic moment of 4.0 μ_B. These magnetic properties came from hybridization and polarization of states V-3d and their first neighboring Al-2p and first neighboring N-2p atoms. The calculated magnetic properties indicate that V-doped AlN compound can potentially be used in diluted magnetic semiconductors or as spin injectors.

Key words: Aluminum nitride (AlN), first-principles calculations, magnetic ordering.