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Based on ab initio total energy calculations we show that two magnetic statesof rhodium atoms together with competing ferromagnetic and antiferromagneticexchange interactions are responsible for a temperature induced metamagneticphase transition, which experimentally is observed for stoichiometricalpha-FeRh. A first-principle spin-based model allows to reproduce thisfirst-order metamagnetic transition by means of Monte Carlo simulations.Further inclusion of spacial variation of exchange parameters leads to arealistic description of the experimental magneto-volume effects in alpha-FeRh.Comment: 10 pages, 13 figures, accepted for publication in Phys. Rev.

physical review. b, condensed matter

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>

Instability of the rhodium magnetic moment as the origin of the metamagnetic phase transition inα−FeRh