First-Principle Calculations of Structural, Electronic, and Magnetic Properties of Cubic Al1-x TMxN(TM = V, Cr, Mn, Fe)

We investigate the structural, electronic, and magnetic properties of zinc-blende diluted magnetic semiconductors (DMS) Al1-xTMxN for transition metals (TM) = V, Cr, Mn, and Fe at x = 0.125 and 0.25, using first-principle calculations with the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory and local spin-density approximation, in an aim to predict properties of Al1-xTMxN compounds. We have analysed the reliance of structural parameter values on the composition x in the range of x = 0.125 - 0.25. Results of calculated electronic structures reveal that Al1-xTMxN have stable ferromagnetic ground state and they are ideal half-metallic (HM) ferromagnetic at their equilibrium lattice constants. We have also studied the magnetic moment of Al1-xTMxN by increasing the concentration of TM atom; this is the most important source of the total magnetic moment in these alloys, while the contributions from Al, N, and interstitial moments are minor.