Electronic structure and spin polarization of MnxGa1-xN -: art. no. 041203

We present ab initio pseudopotential-density-functional calculations for the electronic structure of the dilute magnetic semiconductor MnxGa1-xN, with a realistic x=0.063, in its ordered ferromagnetic phase. We find that the introduction of Mn results in the formation of a 100% spin polarized similar to1.5 eV-wide impurity band, primarily due to hybridization of Mn 3d and N 2p orbitals. This band renders the material half metallic and supports effective-mass transport within it. As such, MnxGa1-xN is a highly suitable material for spin injectors. Coupled with the previously reported high Curie temperature and inherent compatibility with GaN technology of this material, it emerges as a serious candidate for the next generation of spintronic devices.