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

Identifikátory výsledku

  • Kód výsledku v IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F21%3APU140176" target="_blank" >RIV/00216305:26210/21:PU140176 - isvavai.cz</a>

  • Nalezeny alternativní kódy

    RIV/00216208:11320/21:10427397 RIV/00216224:14310/21:00121018

  • 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>

Alternativní jazyky

  • Jazyk výsledku

    angličtina

  • Název v původním jazyce

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

  • Popis výsledku v původním jazyce

    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.

  • Název v anglickém jazyce

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

  • Popis výsledku anglicky

    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.

Klasifikace

  • Druh

    J<sub>imp</sub> - Článek v periodiku v databázi Web of Science

  • CEP obor

  • OECD FORD obor

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

Návaznosti výsledku

  • Projekt

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

  • Návaznosti

    S - Specificky vyzkum na vysokych skolach

Ostatní

  • Rok uplatnění

    2021

  • Kód důvěrnosti údajů

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

Údaje specifické pro druh výsledku

  • Název periodika

    Materials

  • ISSN

    1996-1944

  • e-ISSN

  • 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