Theoretical Investigation on Electronic and Magnetic Structures of FeRh

Abstract

In order to clarify the mechanism behind antiferromagnetic (AFM)-ferromagnetic (FM) phase transition, we investigate the electronic and magnetic structures of FeRh by using first principles calculations with the GGA + U method. By choosing the appropriate values of the on-site Coulomb interaction (U) of Fe3d and Rh4d electrons, we succeed in explaining the reported AFM-FM phase transition experiments for the first time by obtaining the total energy difference between the AFM and FM states (ΔE). Other physical quantities such as the density of states (DOS) are also consistent with experimental reports.