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Title: Element-resolved thermodynamics of magnetocaloric LaFe13xSix

By combination of two independent approaches, nuclear resonant inelastic x-ray scattering and first-principles calculations in the framework of density functional theory, we demonstrate significant changes in the element-resolved vibrational density of states across the first-order transition from the ferromagnetic low temperature to the paramagnetic high temperature phase of LaFe13-xSix. These changes originate from the itinerant electron metamagnetism associated with Fe and lead to a pronounced magneto-elastic softening despite the large volume decrease at the transition. As a result, the increase in lattice entropy associated with the Fe subsystem is significant and contributes cooperatively with the magnetic and electronic entropy changes to the excellent magneto- and barocaloric properties.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [2] ;  [4] ;  [5] ;  [5] ;  [5] ;  [6] ;  [7] ;  [4]
  1. Univ. of Duisburg-Essen, Duisburg (Germany); IFW Dresden, Dresden (Germany)
  2. Univ. of Duisburg-Essen, Duisburg (Germany); Max Planck Institute of Microstructure Physics, Halle (Germany)
  3. Ruhr-Univ. Bochum, Bochum (Germany)
  4. Univ. of Duisburg-Essen, Duisburg (Germany)
  5. Argonne National Lab. (ANL), Argonne, IL (United States)
  6. IFW Dresden, Dresden (Germany)
  7. TU Darmstadt, Darmstadt (Germany)
Publication Date:
OSTI Identifier:
1362293
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 114; Journal Issue: 5; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
Argonne National Laboratory - Advanced Photon Source; USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS