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.

Laser induced phase transition in epitaxial FeRh layers studied by pump-probe valence band photoemission

“…Figure 2a) shows the calculated total DOS for the two phases, while the XPS signals are presented in 2b). In agreement with previous results from literature [26], [29], [30], [48]- [50], the calculations show a clear difference in the intensity of the valence band near the Fermi level. The modification of the photoemission intensity in the XPS signal in the binding energy range 0.5 eV to 1 eV is smaller than the one in the total DOS because the latter accounts also for electrons emitted outside the acceptance angle of the spectrometer.…”

Phase diagrams for magnetic field and temperature induced ferromagnetism in antiferromagnetic FeRh

“…Interestingly, upon the phase transition from the AFM to FM state, Rh acquires a magnetic moment [16][17][18], and the electronic conductivity of FeRh increases by 25%-40% [11][12][13][14][15]. From research of electronic structure of FeRh we can outline several features: there is a charge transfer occurring between Rh and Fe in both FM and AFM phases [16], there is drastic change in the electronic structure of the valence band mostly associated with the d orbitals [30,31], while the core-level bands do not change drastically [30]. On top of that the electronic structure of iron seems to be corresponding to that in the Fe 3+ state [30].…”