Electronic structures and magnetism of Rh 3 Z (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb) with DO 3 structures

Abstract

Abstract We investigate the electronic structures and magnetism of Rh 3 Z (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb) with a DO 3 structure using the first-principle calculations. The Rh 3 Z (Z=Si, Ge, Sn, Pb) alloys have been predicted to be half-metallic ferromagnets at their equilibrium lattice parameters. The half-metallicity of Rh 3 Z (Z=Si, Ge, Sn, Pb) alloys can be kept in a quite large hydrostatic strain and tetragonal distortion. The magnetic properties are discussed. The Rh 3 Z (Z=Si, Ge, Sn, Pb) alloys do not follow the M t =Z t - 24 rule but instead of following the M t =Z t - 28 rule ( M t is the total magnetic moment per unit cell and Z t is the valence concentration). Moreover, all the alloys investigated in this paper have a negative formation energy, which implies that they are possible to be synthesized in reality.