Coulomb correlations and magnetic properties of L10 FeCo: A DFT+DMFT study

We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L10 structure) being a promising candidate for rare-earth-free permanent magnets. We employ a state-of-the-art method combining density functional and dynamical mean-field theory. According to our results, the predicted Curie temperature reduces with increase of lattice parameter ratio c/a and reaches nearly 850 K at c/a=1.22. For all considered c/a from 1 to 2, we find well-localized magnetic moments on Fe sites, which are formed due to strong correlations originating from Hund's coupling. At the same time, magnetism of Co sites is more itinerant with a much less lifetime of local magnetic moments. However, these short-lived local moments are also formed due to Hund's exchange. Electronic states at Fe sites are characterized by a nonquasiparticle form of self-energies, while the ones for Co sites are found to have a Fermi-liquid-like shape with quasiparticle mass enhancement factor m∗/m∼1.4, corresponding to moderately correlated metal. The strong electron correlations on Fe sites leading to Hund's metal behavior can be explained by peculiarities of the density of states, which has pronounced peaks near the Fermi level, while weaker many-body effects on Co sites can be caused by stronger deviation from half-filling of their 3d states. The obtained momentum dependence of magnetic susceptibility suggests that the ferromagnetic ordering is the most favorable one except for the near vicinity of the fcc structure and the magnetic exchange is expected to be of RKKY type. © 2022 American Physical Society.Ministry of Education and Science of the Russian Federation, Minobrnauka: AAAA-A18-118020190098-5; Russian Science Foundation, RSF: 19-72-30043The DMFT calculations were supported by the Russian Science Foundation (Project No. 19-72-30043). The DFT calculations were supported by the Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. AAAA-A18-118020190098-5)