Magnetic behavior of transition metal solutes in [formula omitted]-iron: A classification

Abstract

For several transition metals M, we have computed atomic magnetic moments for the body-centered cubic substitutional solid solution Fe1-xMx, by two comparative first-principle approaches for atomic disorder: Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) and Density Functional Theory applied to Special Quasirandom Structures (SQS-DFT). Our results, compared with experimental and numerical literature, led to a classification of transition metal solutes in α-iron with respect to their magnetic behavior.