TU Darmstadt / ULB / TUbiblio

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

Comtesse, D. and Gruner, M. E. and Ogura, M. and Sokolovskiy, V. V. and Buchelnikov, V. D. and Grünebohm, A. and Arróyave, R. and Singh, N. and Gottschall, T. and Gutfleisch, O. and Chernenko, V. A. and Albertini, F. and Fähler, S. and Entel, P. (2014):
First-principles calculation of the instability leading to giant inverse magnetocaloric effects.
In: Physical Review B, American Physical Society, p. 184403, 89, (18), ISSN 1098-0121, [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.184403],
[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. and Gruner, M. E. and Ogura, M. and Sokolovskiy, V. V. and Buchelnikov, V. D. and Grünebohm, A. and Arróyave, R. and Singh, N. and Gottschall, T. and Gutfleisch, O. and Chernenko, V. A. and Albertini, F. and Fähler, S. and 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
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.
Export:

Optionen (nur für Redakteure)

View Item View Item