An-Najah Staff

A First-Principles method is used to calculate the electronic, structural, and magnetic properties of the semiconductors FexGa1-xN alloys by taking the concentrations x= 0 , 0.25 , 0.50 , 0.75, 1.0 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). The program used in our calculation is WIEN2K-code, which is written in Fortran 90 that works under Linux system. The evolution of the band structure was studied in addition to the magnetic moment as a function of the lattice parameter of the FeN compounds and the ternary alloys FexGa1-xN . It is found that the binary GaN has a (г-г) direct band gap energy ~ 1.9 eV, and a (г-x) indirect band gap energy ~3.2658eV using LSDA method, it is a semiconductor with no magnetic moment for the zincblende structure. It is found also that the band gap energy of the ternary alloys FexGa1-xN depend strongly on the concentration of Fe. The binary compound FeN is found to be non magnetic, while the total magnetic moment of the ternary alloys FexGa1-xN depend on the concentration of Fe. The lattice constant and the total magnetic moments of the ternary alloys FexGa1-xN calculated using GGA method and found to be larger than those obtained using LSDA, while the bulk modulus for the ternary alloys exGa1-xN obtained using GGA method are found to be smaller than those obtained usingLSDA.