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

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dc.contributor.authorFriák, Martincs
dc.contributor.authorMazalová, Martinacs
dc.contributor.authorTurek, Iljacs
dc.contributor.authorZemanová, Adélacs
dc.contributor.authorKaštil, Jiřícs
dc.contributor.authorKamarád, Jiřícs
dc.contributor.authorMíšek, Martincs
dc.contributor.authorArnold, Zdeněkcs
dc.contributor.authorSchneeweiss, Oldřichcs
dc.contributor.authorVšianská, Monikacs
dc.contributor.authorZelený, Martincs
dc.contributor.authorKroupa, Alešcs
dc.contributor.authorPavlů, Janacs
dc.contributor.authorŠob, Mojmírcs
dc.coverage.issue3cs
dc.coverage.volume14cs
dc.date.accessioned2021-12-16T11:54:55Z
dc.date.available2021-12-16T11:54:55Z
dc.date.issued2021-01-22cs
dc.description.abstractWe 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.en
dc.formattextcs
dc.format.extent523--cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMaterials . 2021, vol. 14, issue 3, p. 523--.en
dc.identifier.doi10.3390/ma14030523cs
dc.identifier.issn1996-1944cs
dc.identifier.other170538cs
dc.identifier.urihttp://hdl.handle.net/11012/203243
dc.language.isoencs
dc.publisherMDPIcs
dc.relation.ispartofMaterialscs
dc.relation.urihttps://www.mdpi.com/1996-1944/14/3/523cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1996-1944/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectNi-Mn-Snen
dc.subjectalloysen
dc.subjectpressureen
dc.subjectmagnetismen
dc.subjectab initioen
dc.subjectstabilityen
dc.subjectpoint defectsen
dc.subjectswapsen
dc.titleAn Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSnen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-170538en
sync.item.dbtypeVAVen
sync.item.insts2021.12.16 12:54:55en
sync.item.modts2021.12.16 12:15:22en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
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