An-Najah Staff

In this study, the structural, electronic and magnetic properties of alloys, with concentration x = 0, 0.125, 0.25, 0.5, 0.75 and 1 in zincblende structure (ZB) are calculated, using self consistent full potential linearized augmented plane wave (FP-LAPW) method, implemented by the WIEN2k code, with local spin density approximation (LSDA) and generalized gradient approximation (GGA) for the energy and the exchange correlation potential. The evolution of band structure and magnetic moment were studied as a function of the lattice parameter of the AlP compound and the ternary alloys with x= 0.125, 0.25, 0.5, 0.75 and 1. The obtained results are in good agreement with experimental results and other theoretical calculations. It is found that AlP is semiconductor, having an indirect band gap energy of approximately 1.6 eV using LSDA method with an almost zero magnetic moment for ZB structure. At x=0.125, the AlP semiconductor has an indirect energy gap of 0.3 eV. For the ternary alloys with x= 0.25, 0.5 and 0.75, the energy band gap is zero, such results characterize metal or semimetal compounds. The total magnetic moment for these ternary alloys depend on the concentration of V, while VP compound has shown the metal character with a total magnetic moment of 2 Bohr magneton / unit cell. The total energy dependence on the lattice constant is obtained using the spin density functional theory (DFT). It was found that the lattice parameter depends directly with the concentration of V. It was also found that on the Contrary to the bulk modulus and energy, values of the lattice parameter, total magnetic moments and energy band gap obtained using GGA method are larger than that using LSDA method.