An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn

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Publikace nespadá pod Ústav výpočetní techniky, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.

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FRIÁK Martin MAZALOVÁ Martina TUREK Ilja ZEMANOVÁ Adéla KAŠTIL Jiří KAMARÁD Jiří MÍŠEK Martin ARNOLD Zdeněk SCHNEEWEISS Oldřich VŠIANSKÁ Monika ZELENÝ Martin KROUPA Aleš PAVLŮ Jana ŠOB Mojmír

Rok publikování 2021
Druh Článek v odborném periodiku
Časopis / Zdroj Materials
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://doi.org/10.3390/ma14030523
Doi http://dx.doi.org/10.3390/ma14030523
Klíčová slova Ni-Mn-Sn; alloys; pressure; magnetism; ab initio; stability; point defects; swaps
Popis We have performed a quantum-mechanical study of a series of stoichiometric Ni2MnSn structures focusing on pressure-induced changes in their magnetic properties. Motivated by the facts that (i) our calculations give the total magnetic moment of the defect-free stoichiometric Ni2MnSn higher than our experimental value by 12.8% and (ii) the magnetic state is predicted to be more sensitive to hydrostatic pressures than seen in our measurements, our study focused on the role of point defects, in particular Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn. For most defect types we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped Mn atoms and (ii) those on the Mn 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.
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