Journal
PHYSICAL REVIEW B
Volume 89, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.184403
Keywords
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Funding
- DFG [SPP 1599]
- NSF [DMR-0844082, 0805293]
- MICINN [MAT2011-28217-C02-02]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0844082, 0805293] Funding Source: National Science Foundation
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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.
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