Landau-Heisenberg Hamiltonian model for FeRh

An empirical model is developed for the FeRh system with the view of gaining further insight into the first-order antiferromagnetic-ferromagnetic (AFM-FM) and volume phase transition known to occur at 370 K. A volume-per-atom dependent minimal nearest neighbor Landau-Heisenberg Hamiltonian is employed in which longitudinal and transverse moment fluctuations are considered for both the Fe and Rh atoms. As a function of volume-per-atom, the corresponding onsite Landau function coefficients and the nearest-neighbor exchange parameters are fitted directly to a wide range of existing colinear and noncolinear density functional theory calculations. Using a developed Monte Carlo strategy the thermal properties of the AFM and FM phases are investigated, as well as the phase transition. It is found that the model is able to describe well the thermal expansion, heat capacities and the associated entropy increase that accompanies the magnetic/volume phase transition. The model suggests an equally important role for the magnetic and volume fluctuations in driving the phase transition.