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

Comtesse, D. ; Gruner, M. E. ; Ogura, M. ; Sokolovskiy, V. V. ; Buchelnikov, V. D. ; Grünebohm, A. ; Arróyave, R. ; Singh, N. ; Gottschall, T. ; Gutfleisch, O. ; Chernenko, V. A. ; Albertini, F. ; Fähler, S. ; Entel, P. (2014):
First-principles calculation of the instability leading to giant inverse magnetocaloric effects.
In: Physical Review B, 89 (18), p. 184403. American Physical Society, ISSN 1098-0121,
[Article]

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.

Item Type: Article
Erschienen: 2014
Creators: Comtesse, D. ; Gruner, M. E. ; Ogura, M. ; Sokolovskiy, V. V. ; Buchelnikov, V. D. ; Grünebohm, A. ; Arróyave, R. ; Singh, N. ; Gottschall, T. ; Gutfleisch, O. ; Chernenko, V. A. ; Albertini, F. ; Fähler, S. ; Entel, P.
Title: First-principles calculation of the instability leading to giant inverse magnetocaloric effects
Language: English
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.

Journal or Publication Title: Physical Review B
Journal volume: 89
Number: 18
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Functional Materials
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 06 Jun 2014 11:14
Official URL: http://dx.doi.org/10.1103/PhysRevB.89.184403
Identification Number: doi:10.1103/PhysRevB.89.184403
Funders: We thank the DFG (SPP 1599) for financial support., R.A. and N.S. acknowledge support from NSF through Grant Nos. DMR-0844082 and 0805293. , V.A.C. acknowledges financial support through Project No. MAT2011-28217-C02-02 by MICINN.
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