An Ab Initio Study of Pressure-Induced Changes of Magnetism\nin Austenitic Stoichiometric 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

doi:https://dx.doi.org/10.3390/ma14030523

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

1.

SYSNO ASEP	0538851
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	An Ab Initio 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
Article number	523
Source Title	Materials. - : MDPI Roč. 14, č. 3 (2021)
Number of pages	16 s.
Language	eng - English
Country	CH - Switzerland
Keywords	Ni-Mn-Sn ; alloys ; pressure ; magnetism ; ab initio ; stability ; point defects ; swaps
Subject RIV	BA - General Mathematics
OECD category	Pure mathematics
Subject RIV - cooperation	Institute of Physics - Solid Matter Physics ; Magnetism
R&D Projects	LM2018096 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	GA20-16130S GA ČR - Czech Science Foundation (CSF)
Method of publishing	Open access
Institutional support	UFM-A - RVO:68081723 ; FZU-D - RVO:68378271
UT WOS	000615398300001
EID SCOPUS	85099960666
DOI	10.3390/ma14030523
Annotation	We 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.
Workplace	Institute of Physics of Materials
Contact	Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485
Year of Publishing	2022
Electronic address	https://www.mdpi.com/1996-1944/14/3/523

Number of the records: 1