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MA: Fachverband Magnetismus
MA 22: Caloric Effects in Ferromagnetic Materials
MA 22.3: Vortrag
Mittwoch, 19. März 2025, 10:00–10:15, H19
Electronic structure of all-d-metal Ni(-Co)-Mn-Ti vs. p-d Ni2MnSn: DFT and XAS insights — •Olga Miroshkina1, Johanna Lill1, Benedikt Eggert1, Benedikt Beckmann2, David Koch2, Franziska Scheibel2, Katharina Ollefs1, Wolfgang Donner2, Oliver Gutfleisch2, Heiko Wende1, and Markus Gruner1 — 1University of Duisburg-Essen, Duisburg, Germany — 2Technical University of Darmstadt, Darmstadt, Germany
All-d-metal Heusler alloys are a new class of promising caloric materials for energy efficient solid-state refrigeration [1]. We investigate the peculiar differences of the electronic structure between d-d Ni(-Co)-Mn-Ti and p-d Ni2MnSn by combining density functional theory and x-ray absorption spectroscopy (XAS). To retrieve the distinctive characteristics of d-d orbital hybridization in K- and L2,3-edges spectra, we correlate the features in the electronic densities of states (DOS) and XAS. The comparison of d-d Ni(-Co)-Mn-Ti with the conventional p-d Ni2MnSn enables us to reveal the impact of the third d-element on magnetic and vibrational properties. The correlation of the calculated and measured XAS shows the presence of (partial) disorder not only in all-d-metal systems, but also in p-d Ni2MnSn sample. This is consistent with our earlier findings of the traces of atomic disorder in the vibrational DOS [2]. Therefore, the interatomic hybridization in all-d-metal Heusler compounds can be utilized as an intrinsic control parameter for designing high-performance caloric materials.
[1] B. Beckmann et al., Acta Materialia 246 118695 (2023).
[2] O. Miroshkina et al., Phys. Rev. B 106, 214302 (2022).
Keywords: density functional theory; x-ray absorption spectroscopy; electronic structure; electronic densities of states; d-d hybridization