First-principles calculation of the instability leading to giant inverse magnetocaloric effects Academic Article uri icon


  • The structural and magnetic properties of functional Ni-Mn-Z (Z=Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The ab initio calculations give a basic understanding of the underlying physics which is associated with the strong competition of ferro- and antiferromagnetic interactions with increasing chemical disorder. The resulting d-electron orbital dependent magnetic ordering is the driving mechanism of magnetostructural instability which is accompanied by a drop of magnetization governing the size of the magnetocaloric effect. The thermodynamic properties are calculated by using the ab initio magnetic exchange coupling constants in finite-temperature Monte Carlo simulations, which are used to accurately reproduce the experimental entropy and adiabatic temperature changes across the magnetostructural transition. 2014 American Physical Society.

published proceedings


altmetric score

  • 0.25

author list (cited authors)

  • Comtesse, D., Gruner, M. E., Ogura, M., Sokolovskiy, V. V., Buchelnikov, V. D., Gruenebohm, A., ... Entel, P.

citation count

  • 71

complete list of authors

  • Comtesse, D||Gruner, ME||Ogura, M||Sokolovskiy, VV||Buchelnikov, VD||Gruenebohm, A||Arroyave, R||Singh, N||Gottschall, T||Gutfleisch, O||Chernenko, VA||Albertini, F||Faehler, S||Entel, P

publication date

  • May 2014