Electronic structure of metallic antiperovskite compound GaCMn3

Abstract

We have investigated the electronic structures of antiperovskite GaCMn3 and related Mn compounds SnCMn3, ZnCMn3, and ZnNMn3. In the paramagnetic state of GaCMn3, the Fermi surface nesting feature along the GammaR direction is observed, which induces the antiferromagnetic (AFM) spin ordering with the nesting vector Qsimilar toGammaR. Calculated susceptibilities confirm the nesting scenario for GaCMn3, and also explain various magnetic structures of other antiperovskite compounds. Through the band folding effect, the AFM phase of GaCMn3 is stabilized. Nearly equal densities of states at the Fermi level in the ferromagnetic and AFM phases of GaCMn3 indicate that two phases are competing in the ground state.