The first principles calculation of structural, electronic and magnetic properties of MnXY (X = Ru, Rh and Y = Ga, Ge, Sb) alloys

摘要

The structural, electronic and magnetic properties of MnXY (X = Ru, Rh and Y = Ga, Ge, Sb) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction U_(eff) using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA+U with the SlaterPauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.