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

J 2021

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

FRIÁK, Martin, Martina MAZALOVÁ, Ilja TUREK, Adéla ZEMANOVÁ, Jiří KAŠTIL et. al.

Základní údaje

Originální název

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

Autoři

FRIÁK, Martin, Martina MAZALOVÁ (203 Česká republika, domácí), Ilja TUREK, Adéla ZEMANOVÁ, Jiří KAŠTIL, Jiří KAMARÁD, Martin MÍŠEK, Zdeněk ARNOLD, Oldřich SCHNEEWEISS, Monika VŠIANSKÁ (203 Česká republika, domácí), Martin ZELENÝ, Aleš KROUPA, Jana PAVLŮ (203 Česká republika, domácí) a Mojmír ŠOB (203 Česká republika, domácí)

Vydání

Materials, Basel, MDPI, 2021, 1996-1944

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.748

Kód RIV

RIV/00216224:14310/21:00121018

Organizační jednotka

Přírodovědecká fakulta

DOI

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

UT WoS

000615398300001

Klíčová slova anglicky

Ni-Mn-Sn; alloys; pressure; magnetism; ab initio; stability; point defects; swaps

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 22. 3. 2021 20:05, Mgr. Marie Šípková, DiS.

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LM2018140, projekt VaV

Název: e-Infrastruktura CZ (Akronym: e-INFRA CZ)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

90042, velká výzkumná infrastruktura

Název: CESNET II

90096, velká výzkumná infrastruktura

Název: MGML

Citovat

FRIÁK, Martin, Martina MAZALOVÁ, Ilja TUREK, Adéla ZEMANOVÁ, Jiří KAŠTIL, Jiří KAMARÁD, Martin MÍŠEK, Zdeněk ARNOLD, Oldřich SCHNEEWEISS, Monika VŠIANSKÁ, Martin ZELENÝ, Aleš KROUPA, Jana PAVLŮ a Mojmír ŠOB. An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn. Materials. Basel: MDPI, 2021, roč. 14, č. 3, s. 1-16. ISSN 1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma14030523.

@article{1733460,
   author = {Friák, Martin and Mazalová, Martina and Turek, Ilja and Zemanová, Adéla and Kaštil, Jiří and Kamarád, Jiří and Míšek, Martin and Arnold, Zdeněk and Schneeweiss, Oldřich and Všianská, Monika and Zelený, Martin and Kroupa, Aleš and Pavlů, Jana and Šob, Mojmír},
   article_location = {Basel},
   article_number = {3},
   doi = {http://dx.doi.org/10.3390/ma14030523},
   keywords = {Ni-Mn-Sn; alloys; pressure; magnetism; ab initio; stability; point defects; swaps},
   language = {eng},
   issn = {1996-1944},
   journal = {Materials},
   title = {An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn},
   url = {https://doi.org/10.3390/ma14030523},
   volume = {14},
   year = {2021}
}

TY  - JOUR
ID  - 1733460
AU  - 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
PY  - 2021
TI  - An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn
JF  - Materials
VL  - 14
IS  - 3
SP  - 1-16
EP  - 1-16
PB  - MDPI
SN  - 19961944
KW  - Ni-Mn-Sn
KW  - alloys
KW  - pressure
KW  - magnetism
KW  - ab initio
KW  - stability
KW  - point defects
KW  - swaps
UR  - https://doi.org/10.3390/ma14030523
L2  - https://doi.org/10.3390/ma14030523
N2  - 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.
ER  -

FRIÁK, Martin, Martina MAZALOVÁ, Ilja TUREK, Adéla ZEMANOVÁ, Jiří KAŠTIL, Jiří KAMARÁD, Martin MÍŠEK, Zdeněk ARNOLD, Oldřich SCHNEEWEISS, Monika VŠIANSKÁ, Martin ZELENÝ, Aleš KROUPA, Jana PAVLŮ a Mojmír ŠOB. An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn. \textit{Materials}. Basel: MDPI, 2021, roč.~14, č.~3, s.~1-16. ISSN~1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma14030523.

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