Cu-doped AlN: a dilute magnetic semiconductor free of magnetic cations fromfirst-principles study

Abstract

The spin-resolved electronic structure of AlN doped with 6.25% Cu hasbeen studied by first-principles calculations based on spin density functionaltheory. A single substitutional Cu impurity and its nearest neighbouringN atoms have a spin polarized state with a global magnetization of2.00 μB. Band structures show a half metallic behaviour of Cu-doped AlN. Cu-doped AlN has aferromagnetic ground state which can be explained by a p–d hybridization mechanism.These results indicate that Cu-doped AlN shows promise as a dilute magneticsemiconductor (DMS). This study give new clues to the fabrication of DMSs.