Mechanical, electronic and magnetic properties of Sm-based perovskite-type oxides SmMO3 (M = V, Fe and Co): an ab initio study

Abstract

Structural, elastic, electronic and magnetic properties of the cubic perovskites SmMO3 (M = V, Fe and Co) are investigated by using the density functional theory. The exchange correlation potential of GGA+U is employed in the present calculations to treat the f-state electrons of Sm atom properly. The structural parameters of these compounds are also evaluated by analytical techniques. The computed structural parameters by both GGA and analytical model are in good agreement with the experimental results. Furthermore, the calculated tolerance factors confirm the theoretically observed cubic structure for all the three compounds. The evaluated critical radii of the compounds provide information about the oxygen migration energy and ion conductivity. The compounds are elastically stable and ductile in nature. The spin-polarized band structures show that the compounds are metallic. The total and partial densities of states show that the compounds are ferromagnetic metals. The calculated magnetic moments of these compounds also reveal that they are ferromagnets.