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MA: Fachverband Magnetismus

MA 61: Caloric Effects

MA 61.12: Talk

Friday, March 20, 2020, 12:15–12:30, HSZ 101

The impact of hydrogenation and chemical substitution on the itinerant electron metamagnetism in La-Fe-Si-based magnetocaloric materials — •Markus Ernst Gruner — Faculty of Physics and Center for Nanointegration, CENIDE, University of Duisburg-Essen, Germany

State-of-the-art magnetocaloric materials like La-Fe-Si or FeRh are characterized by an intricate coupling between the electronic structure, magnetism and lattice, which is responsible for the large entropy change occuring at a first-order metamagnetic transition. Recent investigations prove that first-principles calculations in the framework of density functional theory (DFT) are in excellent agreement with element-resolved experimental techniques such as nuclear resonant inelastic X-ray-scattering, X-ray absorption or Mössbauer spectroscopy and can thus help to disentangle the interplay of the different degrees of freedom [1]. This contribution reports on recent DFT-based advances regarding the impact of interstitial doping with hydrogen and chemical substitution with transition metals and main group elements on magneto-elastic coupling and the functional properties of La-Fe-Si-based materials.

Funding from DFG in the framework of SPP 1599 and TRR 270 is gratefully acknowleged.

[1] F. Scheibel et al., Energy Technology 6, 1397 (2018).