Magnetic properties of all-d metallic Heusler compounds : a first-principles study

Abstract

All-d metallic Heusler compounds are promising materials for nanoelectronic applications. Such materials combining 3d, 4d, and 5d atoms have not yet been studied. In this respect, we perform ab initio electronic structure calculations and focus on Co2MnZ, Rh2MnZ, and Ru2MnZ compounds, where Z represents transition metal atoms from groups 3B, 4B, 5B, and 6B of the periodic table. Our results demonstrate that most of these compounds exhibit a distinctive region of very low minority-spin state density at the Fermi level when crystallized in the 𝐿21 lattice structure. The Co-based compounds follow a Slater–Pauling behavior for their total spin magnetic moments, while the Ru-based compounds consistently deviate from the predicted Slater–Pauling values. Rh-based compounds show similarities to Co-based compounds for lighter Z atoms and to Ru-based compounds for heavier Z atoms. We find that the choice of the Z element within the same periodic table column has only a minor effect on the results, except for the Rh2Mn(Cr, Mo, W) compounds. Our findings suggest that these compounds hold significant promise for applications in spintronics and magnetoelectronics.