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An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn

We have performed a quantum-mechanical study of a series of stoichiometric Ni [Formula: see text] 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 [F...

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Autores principales: 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
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865924/
https://www.ncbi.nlm.nih.gov/pubmed/33499093
http://dx.doi.org/10.3390/ma14030523
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author 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
author_facet 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
author_sort Friák, Martin
collection PubMed
description We have performed a quantum-mechanical study of a series of stoichiometric Ni [Formula: see text] 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 [Formula: see text] 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 [Formula: see text] 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 [Formula: see text] 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 [Formula: see text] 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.
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spelling pubmed-78659242021-02-07 An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn 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 Materials (Basel) Article We have performed a quantum-mechanical study of a series of stoichiometric Ni [Formula: see text] 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 [Formula: see text] 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 [Formula: see text] 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 [Formula: see text] 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 [Formula: see text] 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. MDPI 2021-01-22 /pmc/articles/PMC7865924/ /pubmed/33499093 http://dx.doi.org/10.3390/ma14030523 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
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
An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn
title An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn
title_full An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn
title_fullStr An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn
title_full_unstemmed An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn
title_short An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni(2)MnSn
title_sort ab initio study of pressure-induced changes of magnetism in austenitic stoichiometric ni(2)mnsn
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865924/
https://www.ncbi.nlm.nih.gov/pubmed/33499093
http://dx.doi.org/10.3390/ma14030523
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