a b s t r a c tWe investigate the mechanical, electronic and magnetic properties of the full Heusler compounds X 2 MnSn (X ¼ Cu, Ni, Pd) under hydrostatic pressure using the generalized gradient approximation þ U method. We present also a comparison between the electronic and magnetic properties provided by DFT and those computed by DFT þ U in the Generalized Gradient Approximation (GGA). GGA þ U calculations show that the total magnetic moment decreases with the increase of the hydrostatic pressure, while the elastic constants undergo an inverse behavior. The pressure effect on the electronic structure of these systems is presented and discussed via the densities of states.

In this paper, we performed an ab initio calculation of the different properties of the full-Heusler alloy Ti2VPb which is reported for the first time using the WIEN2k implementation of the full potential linearized augmented plane wave (FPLAPW) scheme. In order to study this compound for magneto-electronic applications we used the generalized gradient approximation (GGA) approximation for its mechanical properties but the MBJ-GGA to better investigate the electronic properties. Our results show that the Ti2VPb compound exhibits half-metallicity at its equilibrium lattice 6.548 Å but a metallic character would occur with an expansion of its lattice parameters to 6.85 Å.

The mechanical, electronic and magnetic properties of the full heusler alloys Ru 2 Ti 1-x Fe x Ge for the concentrations x = 0, 0.25, 0.5, 0.75, 1 using WIEN2k implementation of full potential linearized augmented plane wave (FP-LAPW) method in order to find a new compound for the spintronic applications within generalized gradient approximation (GGA) and modified Becke Johnson exchange potential with generalized gradient approximation (MBJ-GGA) as exchange correlation (XC) potential are reported for the first time. Our results show that the Fe incorporating in the Ru 2 TiGe created a half metallic (HM) gap at Fermi level (EF) in minority spin channel (MIC) and induced a magnetic moment on the paramagnetic Ru 2 TiGe . Moreover, the HM gap decreases with increasing the concentrations from 0.25 to 0.75, while the magnetic moment undergoes an inverse behavior.