Instability of the rhodium magnetic moment as the origin of the metamagnetic phase transition in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi><mml:mo>−</mml:mo><mml:mi mathvariant="normal">FeRh</mml:mi></mml:math>

Abstract

Based on ab initio total energy calculations we show that two magnetic states of rhodium atoms together with competing ferromagnetic and antiferromagnetic exchange interactions are responsible for a temperature-induced metamagnetic phase transition, which is experimentally observed for stoichiometric $\ensuremath{\alpha}\ensuremath{-}\mathrm{FeRh}.$ Taking into account the results of previous and newly performed first-principles calculations we present a spin-based model, which allows us to reproduce this first-order metamagnetic transition by means of Monte Carlo simulations. Further inclusion of spacial variation of exchange parameters leads to a realistic description of the experimental magnetovolume effects in $\ensuremath{\alpha}\ensuremath{-}\mathrm{FeRh}.$