International Graduate Conference on Science, Humanities and Engineering 2011 (IGCSHE2011)

The structural, electronic and magnetic properties of zincblende of Al1-xVxP alloys with concentrations x (0,0.25,0.5,0.75 and 1) have been studied using full-potential linearized augmented plane method (FP-LAPW) withlocal spin density and generalized gradient approximations ( LSDA and GGA) for the energy and the exchangecorrelation potential, we calculate the lattice parameters, bulk modulus, pressure derivative, band gap and the totalmagnetic moment for zincblende of Al1-xVxP and we got good results in comparison with experimental andtheoretical results.

We present first-principle calculations of the structural and electronic properties of rock salt, cesium chloride andzincblende of EuTe compound. The computational method is based on the full potential linearized augmented planewave method (FP-LAPW). The exchange and correlation energy is described in the generalized gradientapproximation (GGA) and the local density approximation (LDA). We have investigated the lattice parameter, bulkmodulus, pressure derivative, band gap and the transition pressure for EuTe . The results obtained are in goodagreement with theoretical and experimental values.