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)
doi: 10.1103/PhysRevB.89.184403
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2014 |
| Autor(en): | 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. |
| Art des Eintrags: | Bibliographie |
| Titel: | First-principles calculation of the instability leading to giant inverse magnetocaloric effects |
| Sprache: | Englisch |
| Publikationsjahr: | 7 Mai 2014 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 89 |
| (Heft-)Nummer: | 18 |
| DOI: | 10.1103/PhysRevB.89.184403 |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 06 Jun 2014 11:14 |
| Letzte Änderung: | 06 Jun 2014 11:14 |
| PPN: | |
| Sponsoren: | 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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