Electronic correlation effects and local magnetic moments in L10 phase of FeNi.

ABSTRACT

We study the electronic and magnetic properties of L10 phase of FeNi, a perspective rare-earth-free permanent magnet, by using a combination of density functional and dynamical mean-field theory. Although L10 FeNi has a slightly tetragonally distorted fcc lattice, we find that magnetic properties of its constituent Fe atoms resemble those in pure bcc Fe. In particular, our results indicate the presence of well-localized magnetic moments on Fe sites, which are formed due to Hund's exchange. At the same time, magnetism of Ni sites is much more itinerant. Similarly to pure bcc Fe, the self-energy of Fe 3d states is found to show the non-Fermi-liquid behavior. This can be explained by peculiarities of density of Fe 3d states, which has pronounced peaks near the Fermi level. Our study of local spin correlation function and momentum dependence of particle-hole bubble suggests that the magnetic exchange in this substance is expected to be of RKKY-type, with iron states providing local-moment contribution, and the states corresponding to nickel sites (including virtual hopping to iron sites) providing itinerant contribution.