Magnetism and stability interplay: Correlations in simple BCC-based Fe intermetallic compounds

Abstract

In this work, we present an ab initio study of a large set of simple, highly symmetrical ordered Fe-compounds (superlattices of the body-centered cubic structure, BCC), in order to analyze the role of the magnetism in the phase stability of these compounds. Our results, confirm that ferromagnetism and compound stability can be related. That is, the highest magnetic moments are observed for the least stable compounds. We also show that compounds have qualitatively different behavior as regards stability, according to whether their nature is ferromagnetic or non-magnetic.