Atomic arrangement and magnetic order in Mn2RuZ (Z = Sn, Si)

Abstract

Recently, new compounds Mn2RuSn and Mn2RuSi were synthesized and their crystal structures were studied by X-ray diffraction measurements. This measurement indicates that they have a Heusler-like cubic structure, but the details have been unclear so far. To clarify their atomic arrangement and magnetic order, we carried out first-principles total-energy calculations for several different atomic arrangements, together with ferrimagnetic and ferromagnetic ordering. The comparison among total energies indicates that the most stable structure is a ferrimagnetic Hg2CuTi one in both Mn2RuSn and Mn2RuSi. We also found that the compound Mn2RuSi with the Hg2CuTi structure could be a half-metallic ferrimagnet.