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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00538851" target="_blank" >RIV/68378271:_____/21:00538851 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081723:_____/21:00538851

Výsledek na webu

<a href="https://www.mdpi.com/1996-1944/14/3/523" target="_blank" >https://www.mdpi.com/1996-1944/14/3/523</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma14030523" target="_blank" >10.3390/ma14030523</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

We have performed a quantum-mechanical study of a series of stoichiometric Ni2MnSnnstructures focusing on pressure-induced changes in their magnetic properties. Motivated by the factsnthat (i) our calculations give the total magnetic moment of the defect-free stoichiometric Ni2MnSnnhigher than our experimental value by 12.8% and (ii) the magnetic state is predicted to be morensensitive to hydrostatic pressures than seen in our measurements, our study focused on the role ofnpoint defects, in particular Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn. For mostndefect types we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM)ncoupling between (i) the swapped Mn atoms and (ii) those on the Mn sublattice. Our calculationsnshow that the swapped Mn atoms can lead to magnetic moments nearly twice smaller than those innthe defect-free Ni2MnSn. Further, the defect-containing states exhibit pressure-induced changes upnto three times larger but also smaller than those in the defect-free Ni2MnSn. Importantly, we findnboth qualitative and quantitative differences in the pressure-induced changes of magnetic momentsnof individual atoms even for the same global magnetic state. Lastly, despite of the fact that thenFM-coupled and AFM-coupled states have often very similar formation energies (the differencesnonly amount to a few meV per atom), their structural and magnetic properties can be very different.

Název v anglickém jazyce

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

Popis výsledku anglicky

We have performed a quantum-mechanical study of a series of stoichiometric Ni2MnSnnstructures focusing on pressure-induced changes in their magnetic properties. Motivated by the factsnthat (i) our calculations give the total magnetic moment of the defect-free stoichiometric Ni2MnSnnhigher than our experimental value by 12.8% and (ii) the magnetic state is predicted to be morensensitive to hydrostatic pressures than seen in our measurements, our study focused on the role ofnpoint defects, in particular Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn. For mostndefect types we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM)ncoupling between (i) the swapped Mn atoms and (ii) those on the Mn sublattice. Our calculationsnshow that the swapped Mn atoms can lead to magnetic moments nearly twice smaller than those innthe defect-free Ni2MnSn. Further, the defect-containing states exhibit pressure-induced changes upnto three times larger but also smaller than those in the defect-free Ni2MnSn. Importantly, we findnboth qualitative and quantitative differences in the pressure-induced changes of magnetic momentsnof individual atoms even for the same global magnetic state. Lastly, despite of the fact that thenFM-coupled and AFM-coupled states have often very similar formation energies (the differencesnonly amount to a few meV per atom), their structural and magnetic properties can be very different.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials

ISSN

1996-1944

e-ISSN

1996-1944

Svazek periodika

14

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

16

Strana od-do

523

Kód UT WoS článku

000615398300001

EID výsledku v databázi Scopus

2-s2.0-85099960666