High spin magnetic moments in all-3d-metallic co-based full Heusler compounds

Abstract

We conduct ab-initio electronic structure calculations to explore a novel category of magnetic Heusler compounds, comprising solely 3𝑑 transition metal atoms and characterized by high spin magnetic moments. Specifically, we focus on Co2𝑌𝑍 Heusler compounds, where Y and Z represent transition metal atoms such that the order of the valence is Co > Y > Z. We show that these compounds exhibit a distinctive region of very low density of minority-spin states at the Fermi level when crystallizing in the 𝐿21 lattice structure. The existence of this pseudogap leads most of the studied compounds to a Slater–Pauling-type behavior of their total spin magnetic moment. Co2FeMn is the compound that presents the largest total spin magnetic moment in the unit cell reaching a very large value of 9 μB. Our findings suggest that these compounds are exceptionally promising materials for applications in the realms of spintronics and magnetoelectronics.