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

The spin-resolved electronic structure of AlN doped with 6.25% Cu has been studied by first-principles calculations based on spin density functional theory. A single substitutional Cu impurity and its nearest neighbouring N atoms have a spin polarized state with a global magnetization of 2.00 μ B . Band structures show a half metallic behaviour of Cu-doped AlN. Cu-doped AlN has a ferromagnetic ground state which can be explained by a p–d hybridization mechanism. These results indicate that Cu-doped AlN shows promise as a dilute magnetic semiconductor (DMS). This study give new clues to the fabrication of DMSs.