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

Faculty of Mechanical Engineering, Institute of Materials Science and Engineering, Brno University of Technology, Technická 2896/2, CZ-616 69 Brno, Czech Republic

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Central European Institute of Technology, CEITEC MU, Masaryk University, Kamenice 5, CZ-625 00 Brno, Czech Republic

Author to whom correspondence should be addressed.

Academic Editor: Israel Felner

Materials 2021, 14(3), 523; https://doi.org/10.3390/ma14030523

Received: 21 December 2020 / Revised: 15 January 2021 / Accepted: 19 January 2021 / Published: 22 January 2021

(This article belongs to the Special Issue Medium-/High-Entropy and Multi-Principal-Element Materials)

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Abstract

We have performed a quantum-mechanical study of a series of stoichiometric Ni

_{2}

MnSn 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 Ni

_{2}

MnSn 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 Ni

_{2}

MnSn. 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 Ni

_{2}

MnSn. Further, the defect-containing states exhibit pressure-induced changes up to three times larger but also smaller than those in the defect-free Ni

_{2}

MnSn. 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. View Full-Text

Keywords: Ni-Mn-Sn; alloys; pressure; magnetism; ab initio; stability; point defects; swaps

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MDPI and ACS Style

Friák, M.; Mazalová, M.; Turek, I.; Zemanová, A.; Kaštil, J.; Kamarád, J.; Míšek, M.; Arnold, Z.; Schneeweiss, O.; Všianská, M.; Zelený, M.; Kroupa, A.; Pavlů, J.; Šob, M. An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni₂MnSn. Materials 2021, 14, 523. https://doi.org/10.3390/ma14030523

AMA Style

Friák M, Mazalová M, Turek I, Zemanová A, Kaštil J, Kamarád J, Míšek M, Arnold Z, Schneeweiss O, Všianská M, Zelený M, Kroupa A, Pavlů J, Šob M. An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni₂MnSn. Materials. 2021; 14(3):523. https://doi.org/10.3390/ma14030523

Chicago/Turabian Style

Friák, Martin, Martina Mazalová, Ilja Turek, Adéla Zemanová, Jiří Kaštil, Jiří Kamarád, Martin Míšek, Zdeněk Arnold, Oldřich Schneeweiss, Monika Všianská, Martin Zelený, Aleš Kroupa, Jana Pavlů, and Mojmír Šob. 2021. "An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni₂MnSn" Materials 14, no. 3: 523. https://doi.org/10.3390/ma14030523

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

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