Electronic, Structural and Magnetic Properties of Al1-xMnxN in Zincblende Structure: First Principle Study

We apply a First-Principles method to calculate the electronic structure and magnetic properties of the semiconductors Al1-xMnxN alloys by taking the concentrations (0.0, 0.25, 0.50, 0.75 , 1.00) in the zincblende structure (ZB), using a self-consistent full-potential linearized augmented plane-wave (FP-LAPW) method within the local-spin-density functional approximation (LSDA) and the generalized gradient approximation (GGA). Local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are used to treat the exchange correlation energy. We studied the evolution of the band structure and magnetic moment as a function of the lattice parameter of the MnN compounds and the ternary alloys Al1-xMnxN. The binary compound MnN and also the ternary alloys with(x=0.5 and 0.75) magnetization increases as the lattice parameter increase and tend to saturate at the value 4 B for MnN and 8 B for the ternary alloys, as the material lattice (MnN) expansion the material goes from paramagnetic to ferromagnetic phase. We also found that the ternary alloy with x=0.25 is ferromagnetic and candidate to be half-metallic material, the majority spin states are metallic and the minority spin stats are insulating, for the other concentrations(x=0.5 and 0.75) these are found to be ferromagnetic semimetals, the bands are crossing the Fermi energy for both spin up and spin down (majority spin and minority spin) (the Fermi level lies in the band). The total energy versus lattice constant is obtained using the spin density functional theory. It was found that the equilibrium lattice parameter and the total magnetic moment strongly depend on concentration of Manganese atoms.