First- principles investigation of electronic structure and magnetic properties in ferromagnetic Ga1-xMnxN and Al1-xMnxN

In this paper, we present theoretical investigations of the electronic and magnetic properties of the ordered ferromagnetic Ga0.75Mn0.25N and Al0.75Mn0.25N in zinc-blende structure using all electron full-potential (linear) augmented plane waves plus local orbitals calculations within the density functional theory and local spin-density approximation. The analyses of the band structures, density of states, total energy, exchange interactions and magnetic moments reveal that both the alloys may exhibit a half-metallic ferromagnetism character and the valence band is ferromagnetically coupled to the Mn atoms. The total magnetization of the cell is evaluated as 4.0 mu(B).