Electronic structure and magnetic properties of Al1-xMnxN alloys

We apply a first-principles method based on the density functional theory within the local spin-density approximation, and the full-potential linear augmented plane-wave method, to calculate the electronic structure and magnetic properties of dilute magnetic Al1-xMnxN alloys in the zinc-blende phase. The analyses of the band structures, density of states, total energy, exchange interactions, and magnetic moments reveal that Al1-xMnxN alloys may exhibit half-metallic ferromagnetism, that the valence band is ferromagnetically coupled to the Mn atoms, and that the total magnetization of the cell is 4.0mu(B), which does not change with Mn concentration. (C) 2004 American Institute of Physics.