First-principles study on electromagnetic properties of Mn-doped GaN

The electrical and magnetic properties of Mn-doped GaN were investigated by the density functional theory of spin polarization. The results indicate that Mn-doped GaN is still a direct bandgap semiconductor, and the bandgap width increases with the increase of Mn content. The N 2p and Mn 3d orbital were hybridized, which produce the spin polarization impurity bands, and the spin up the band to occupy the Fermi surface. The Ga1-xMnxN exhibits the semi-metallic ferromagnetism, which is suitable for spin injection. With the increase of Mn doping concentration, the semi-metallic properties of the system are enhanced. The studied results show that Mn-doped GaN can be applied as the ideal spin electronic material.