A quantum mechanical study of pressure induced changes of magnetism in austenitic \nstoichiometric Ni2MnSn

Friák, Martin; Mazalová, Martina; Turek, Ilja; Zemanová, Adéla; Kaštil, Jiří; Kamarád, Jiří; Míšek, Martin; Arnold, Zdeněk; Schneeweiss, Oldřich; Všianská, Monika; Zelený, M.; Kroupa, Aleš; Pavlů, J.; Šob, Mojmír

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A quantum mechanical study of pressure induced changes of magnetism in austenitic \nstoichiometric Ni2MnSn

1.

SYSNO ASEP	0552306
Document Type	A - Abstract
R&D Document Type	O - Ostatní
Title	A quantum mechanical study of pressure induced changes of magnetism in austenitic stoichiometric Ni2MnSn
Author(s)	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, ORCID}
Number of authors	14
Source Title	Programme and abstracts Intermetallics 2021. - Magdeburg : Otto von Guericke Universität Magdeburg, 2021 - ISBN 978-3-948023-17-1 S. 133-134
Number of pages	2 s.
Action	Internacional Conference Intermetallics 2021
Event date	04.10.2021 - 08.10.2021
VEvent location	Kloster banz
Country	DE - Germany
Event type	WRD
Language	eng - English
Country	DE - Germany
Keywords	Ni2MnSn ; quantum-mechanical ; swaps ; pressure ; magnetism
Subject RIV	BM - Solid Matter Physics ; Magnetism
OECD category	Condensed matter physics (including formerly solid state physics, supercond.)
R&D Projects	LQ1601 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	LM2018096 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GA20-16130S GA ČR - Czech Science Foundation (CSF)
Institutional support	UFM-A - RVO:68081723 ; FZU-D - RVO:68378271
Annotation	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.
Workplace	Institute of Physics of Materials
Contact	Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485
Year of Publishing	2022

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