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A quantum mechanical study of pressure induced changes of magnetism in austenitic \nstoichiometric Ni2MnSn
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SYSNO ASEP 0552306 Druh ASEP A - Abstrakt Zařazení RIV O - Ostatní Název A quantum mechanical study of pressure induced changes of magnetism in austenitic
stoichiometric Ni2MnSnTvůrce(i) Friák, Martin (UFM-A) RID, ORCID
Mazalová, Martina (UFM-A)
Turek, Ilja (UFM-A) RID, ORCID
Zemanová, Adéla (UFM-A) RID, ORCID
Kaštil, Jiří (FZU-D) RID, ORCID
Kamarád, Jiří (FZU-D) RID, ORCID
Míšek, Martin (FZU-D) RID, ORCID
Arnold, Zdeněk (FZU-D) RID, SAI, ORCID
Schneeweiss, Oldřich (UFM-A) RID, ORCID
Všianská, Monika (UFM-A)
Zelený, M. (CZ)
Kroupa, Aleš (UFM-A) RID, ORCID
Pavlů, J. (CZ)
Šob, Mojmír (UFM-A) RID, ORCIDCelkový počet autorů 14 Zdroj.dok. Programme and abstracts Intermetallics 2021. - Magdeburg : Otto von Guericke Universität Magdeburg, 2021 - ISBN 978-3-948023-17-1
S. 133-134Poč.str. 2 s. Akce Internacional Conference Intermetallics 2021 Datum konání 04.10.2021 - 08.10.2021 Místo konání Kloster banz Země DE - Německo Typ akce WRD Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova Ni2MnSn ; quantum-mechanical ; swaps ; pressure ; magnetism Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP LQ1601 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy LM2018096 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GA20-16130S GA ČR - Grantová agentura ČR Institucionální podpora UFM-A - RVO:68081723 ; FZU-D - RVO:68378271 Anotace The Heusler alloys are one of the most prominent family of compounds currently studied due the presence of an extraordinary magneto-structural transition in their phase diagrams because this non-diffusive martensitic transition is accompanied nearly always by very pronounced changes of physical properties of the alloys. We have performed an ab initio study of a series of stoichiometric Ni2MnSn states with austenitic (full Heusler type) structure using 16-atom computational supercells. We have studied the effect of Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn and we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped Mn atoms and (ii) the Mn atoms on the Mn sublattice for most of these atomic configurations (for some atomic configurations we were not able to stabilize them in our calculations). By analyzing the magnetic moments of states with swaps we show their complexity and significant influence on materials properties. In particular, they can lead to total magnetic moments twice smaller than those in the defect-free Ni2MnSn and pressure-induced changes in the total magnetic moment can be nearly three times larger but also smaller depending on the type of defects and the coupling of Mn atoms. Importantly, we find both qualitative and quantitative differences also in the pressure-induced changes of magnetic moments of individual atoms even for the same global magnetic state. Lastly, the FM-coupled and AFM-coupled states with very different magnetic properties have sometimes formation energies different only by a few meV per atom. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2022
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