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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 Mazalová^1,2, and Mojmír Šob^2,1 — 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.