SKM 2021 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 15: Posters Magnetism IV
MA 15.26: Poster
Donnerstag, 30. September 2021, 13:30–16:30, P
A quantum-mechanical study of pressure-induced changes in magnetism of austenitic stoichiometric Ni2MnSn with point defects — •Martin Friák1, Martina Mazalová1,2, and Mojmír Šob2,1 — 1Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic — 2Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
We have performed a quantum-mechanical study of a series of stoichiometric Ni2MnSn structures focusing on pressure-induced changes in their magnetic properties. Our study concentrated on the role of point defects, in particular Mn-Ni, Mn-Sn and Ni-Sn swaps. For most defect types we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped atoms and (ii) those on the original sublattice. Our calculations show that the swapped Mn atoms can lead to magnetic moments nearly twice smaller than those in the defect-free Ni2MnSn. Further, the defect-containing states exhibit pressure-induced changes up to three times larger (but also smaller) than those in the defect-free Ni2MnSn. Importantly, we find both qualitative and quantitative differences in the pressure-induced changes of magnetic moments of individual atoms even for the same global magnetic state. Lastly, despite of the fact that the FM-coupled and AFM-coupled states have often very similar formation energies (the differences only amount to a few meV per atom), their structural and magnetic properties can be very different. For details see M. Friák et al., Materials 14 (2021) 523, doi:10.3390/ma14030523.