Monte Carlo study of the magnetism of rare-earth Fe2 compounds

Abstract In this paper we present the result of the combination of band structure calculations and Monte Carlo simulations. Our results are obtained from a series of Monte Carlo (MC) simulations for YFe2 and GdFe2, based upon the correct lattice structure and using realistic exchange parameters deduced from ab initio calculations and theory. The long-range (itinerant) Fe–Fe interactions are included up to the eighth neighbour shell, whereas the Fe–RE interaction is only considered between the nearest-neighbour sites. Results are in fair agreement with experiment.