Cu-doped GaN: A dilute magnetic semiconductor from first-principles study

First-principles calculations based on spin density functional theory are performed to study the spin-resolved electronic properties of GaN doped with 6.25% of Cu. The Cu dopants are found spin polarized and the calculated band structures suggest a 100% polarization of the conduction carriers. The Cu-doped GaN favors ferromagnetic ground state which can be explained in terms of p-d hybridization mechanism, and a Curie temperature around 350K can be expected. These results suggest that the Cu-doped GaN is a promising dilute magnetic semiconductor free of magnetic precipitates and may find applications in the field of spintronics.