Ab Initio Study of Electronic Structure under Hydrostatic Pressure in Ferromagnetic MnxGe1-x Alloy

Abstract

In the fields of spintronics, extensive experiments and theoretical studies have been performed to discover materials that are ferromagnetic at room temperature. Many materials have attracted a great interest due to their potential applications in this area and their new physical properties. Our aim in this work is to study the electronic structure of Mn-doped Ge under pressure effect. We used the full-potential linearized augmented plane wave plus the local orbitals method based on the density functional theory within the generalized gradient approximation as parameterized by Perdew. Our calculations were ported on a 2x2x2 Germanium supercell where Ge atom in position (0, 0, 0) was substituted by Mn atom. The theoretical equilibrium lattice parameters are determined. The electronic band structures calculated at equilibrium show the half metallic character of MnxGe1-x.The totat density of states demonstrate the half metallicity under pressure of MnxGe1-x. In addition, the magnetic moment of the super-cell increases under pressure while the magnetic moment of Mn decreases with pressure increasing which is consistent with the available data.Keywords: spintronic, ferromagnetic, hydrostatic pressure, electronic properties, DFT.