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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.

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Magnetic phase stability and electronic properties of Gd-doped Mg2X ([Formula: see text], Ge and Sn) were investigated by first-principle calculations based on density functional theory. The present calculations were performed using the Generalized Gradient Approximation (PBE-GGA) and the modified Becke–Johnson (mBJ-GGA). The 4[Formula: see text] electrons’ behavior has been investigated as a function of the Coulomb repulsion [Formula: see text] by varying it from 0[Formula: see text]eV to 8[Formula: see text]eV. The ground state properties for the pure compounds are consistent with experimental values and other theoretical data. All doped compounds are metallic and ferromagnetic with large Curie temperature values. It was found that both exchange potentials ([Formula: see text] and [Formula: see text]) provide a better description of the electronic structures of pure and doped systems than regular GGA and mBJ.