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

Abstract

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 Ueff 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. © 2011 World Scientific Publishing Company.