Coulomb correlations and magnetic properties of L1$_0$ FeCo: a DFT+DMFT study

TL;DR

This study uses advanced computational methods to analyze how electronic correlations influence the magnetic properties and Curie temperature of L1$_0$ FeCo alloys, highlighting the roles of Hund's coupling and electron localization.

Contribution

It provides a detailed DFT+DMFT analysis of electronic correlations in FeCo alloys, revealing their impact on magnetic moments, Curie temperature, and the nature of magnetic exchange interactions.

Findings

Curie temperature decreases with increasing c/a ratio, reaching ~850 K at c/a=1.22.

Fe sites exhibit well-localized magnetic moments due to strong correlations.

Co sites show itinerant magnetism with moderate correlation effects.

Abstract

We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ 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 parameters ratio $c/a$ and reaches nearly 850 K at ${c/a=1.22}$. For all considered $c/a$ from 1 to $\sqrt{2}$, 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 non-quasiparticle form of self-energies, while the ones for Co sites are found to have a Fermi-liquid-like shape with quasiparticle mass enhancement factor ${m^*/m\sim 1.4}$, corresponding to moderately correlated metal. The strong electron correlations on Fe sites leading to Hund's metal behaviour 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 favourable one except for the near vicinity of the fcc structure and the magnetic exchange is expected to be of RKKY type.