An-Najah Staff

We present the results of First-Principles calculations of the magnetic semiconductors for systems taking the concentrations (0.0,0.125, 0.25, 0.50, 0.75 , 1.00) in the Zinc-blende Structure (ZB-Structure), using a self-consistent full-potential linearized augmented plane-wave (FP-LAPW) method implemented by the WIEN2K package. The local spin density approximation (LSDA) as well as the generalized gradient approximation (GGA) are used to treat the exchange correlation potential, and taking into account spin polarization. In order to design new or employ the existing diluted magnetic semiconductor materials, the underlying mechanisms of magnetism must be understood. The total energy versus lattice constant is obtained using the spin density functional theory (DFT). It is found that the equilibrium lattice parameters strongly depend on the concentration of the Mn-dopant (x ). Also we found that the energy band gaps ( ) for these systems depend on (x ), in other words the energy band gap decreases by increasing the Mn concentration. We mainly studied the Bulk parameters of our system, band structures, and magnetic properties. We made numerical investigations of the structural, magnetic properties for simple cases under pressure, in other part of our results we report an analysis of structures, magnetic properties of the , i.e GaN doped with Mn, with different concentrations, 0.125, 0.25, 0.5, 0.75 and so for major, minor compounds (GaN, MnN).