Magnetism of L1 compounds with the composition MT (M=Rh, Pd, Pt, Ir and T=Mn, Fe, Co, Ni)

Abstract

The electronic band structure of ordered equiatomic compounds of 3d transition elements (Mn, Fe, Co, Ni) with nonmagnetic 4d and 5d elements (Rh, Pd, Pt, Ir) are investigated by linear muffin-tin orbital calculations. The systematic study considers 3d and 4d/5d spin moments and interatomic exchange interactions, with emphasis on the comparison between ferromagnetic and antiferromagnetic order. Total and site-resolved exchange interactions are calculated from first principles, and the obtained exchange constants are used to estimate ordering temperatures on a mean-field level.