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First-principles calculation of the instability leading to giant inverse magnetocaloric effects (Articolo in rivista)

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First-principles calculation of the instability leading to giant inverse magnetocaloric effects (Articolo in rivista) (literal)

Anno

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Alternative label

Comtesse, D.; Gruner, M. E.; Ogura, M.; Sokolovskiy, V. V.; Buchelnikov, V. D.; Gruenebohm, A.; Arroyave, R.; Singh, N.; Gottschall, T.; Gutfleisch, O.; Chernenko, V. A.; Albertini, F.; Faehler, S.; Entel, P. (2014)
First-principles calculation of the instability leading to giant inverse magnetocaloric effects
in Physical review. B, Condensed matter and materials physics; The American Physical Society, College Park, MD 20740-3844 (Stati Uniti d'America)
(literal)

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Comtesse, D.; Gruner, M. E.; Ogura, M.; Sokolovskiy, V. V.; Buchelnikov, V. D.; Gruenebohm, A.; Arroyave, R.; Singh, N.; Gottschall, T.; Gutfleisch, O.; Chernenko, V. A.; Albertini, F.; Faehler, S.; Entel, P. (literal)

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1 Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, D-47048 Duisburg, Germany; 2 Department of Physics, Graduate School of Science, Osaka University, Machikaneyama 1-1, Toyonaka, Osaka 560-0043, Japan; 3 National University of Science and Technology, 'MIS&S', 119049 Moscow, Russia; 4 Condensed Matter Physics Department, Chelyabinsk State University, 454021 Chelyabinsk, Russia; 5 Department of Materials Science and Engineering, Texas A&M University, College Station, Texas 77843, USA; 6 Department of Engineering Technology, University of Houston, Houston, Texas 77204, USA; 7 Materials Science, Technical University Darmstadt, D-64287 Darmstadt, Germany 8 CMaterials, University of Basque Country (UPV/EHU) and Ikerbasque, Basque Foundation for Science, Bilbao 48011, Spain; 9 IMEM-CNR, Parco Area delle Scienze 37/A, I-43124 Parma, Italy; 10 IFW Dresden, P. O. Box 270116, D-01171 Dresden, Germany (literal)

Titolo

First-principles calculation of the instability leading to giant inverse magnetocaloric effects (literal)

Abstract

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. (literal)

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