Electronic structure and ferromagnetic properties of Cu-doped AlN from first principles

Using the first-principles method based on the density functional theory, we studied the ferromagnetic stability and electronic structure of (Al, Cu) N. The Cu dopants were found spin polarized and the calculated band structure suggested a 100% polarization of the conduction carriers. The ferromagnetic ground state in Cu-doped AlN can be explained in terms of p-d hybridization mechanism. Based on the analysis on Cu-doped ZnO [L. H. Ye et al., Phys. Rev. B 73, 033203 (2006)], Curie temperature (TC) higher than 350K can be expected in AlN doped with Cu. These results suggest that the Cu-doped wide band AlN may present a promising dilute magnetic semiconductor and find applications in the field of spintronics.