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

Result code in 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>

Alternative codes found

RIV/68081723:_____/21:00538851

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2021

Confidentiality

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

Name of the periodical

Materials

ISSN

1996-1944

e-ISSN

1996-1944

Volume of the periodical

14

Issue of the periodical within the volume

3

Country of publishing house

CH - SWITZERLAND

Number of pages

16

Pages from-to

523

UT code for WoS article

000615398300001

EID of the result in the Scopus database

2-s2.0-85099960666