A quantum mechanical study of pressure induced changes of magnetism in austenitic nstoichiometric Ni2MnSn

Kód výsledku v IS VaVaI

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Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

A quantum mechanical study of pressure induced changes of magnetism in austenitic nstoichiometric Ni2MnSn

Popis výsledku v původním jazyce

The Heusler alloys are one of the most prominent family of compounds currently studied due the presence of an extraordinary magneto-structural transition in their phase diagrams because this non-diffusive martensitic transition is accompanied nearly always by very pronounced changes of physical properties of the alloys. We have performed an ab initio study of a series of stoichiometric Ni2MnSn states with austenitic (full Heusler type) structure using 16-atom computational supercells. We have studied the effect of Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn and we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped Mn atoms and (ii) the Mn atoms on the Mn sublattice for most of these atomic configurations (for some atomic configurations we were not able to stabilize them in our calculations). By analyzing the magnetic moments of states with swaps we show their complexity and significant influence on materials properties. In particular, they can lead to total magnetic moments twice smaller than those in the defect-free Ni2MnSn and pressure-induced changes in the total magnetic moment can be nearly three times larger but also smaller depending on the type of defects and the coupling of Mn atoms. Importantly, we find both qualitative and quantitative differences also in the pressure-induced changes of magnetic moments of individual atoms even for the same global magnetic state. Lastly, the FM-coupled and AFM-coupled states with very different magnetic properties have sometimes formation energies different only by a few meV per atom.

Název v anglickém jazyce

A quantum mechanical study of pressure induced changes of magnetism in austenitic nstoichiometric Ni2MnSn

Popis výsledku anglicky

The Heusler alloys are one of the most prominent family of compounds currently studied due the presence of an extraordinary magneto-structural transition in their phase diagrams because this non-diffusive martensitic transition is accompanied nearly always by very pronounced changes of physical properties of the alloys. We have performed an ab initio study of a series of stoichiometric Ni2MnSn states with austenitic (full Heusler type) structure using 16-atom computational supercells. We have studied the effect of Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn and we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped Mn atoms and (ii) the Mn atoms on the Mn sublattice for most of these atomic configurations (for some atomic configurations we were not able to stabilize them in our calculations). By analyzing the magnetic moments of states with swaps we show their complexity and significant influence on materials properties. In particular, they can lead to total magnetic moments twice smaller than those in the defect-free Ni2MnSn and pressure-induced changes in the total magnetic moment can be nearly three times larger but also smaller depending on the type of defects and the coupling of Mn atoms. Importantly, we find both qualitative and quantitative differences also in the pressure-induced changes of magnetic moments of individual atoms even for the same global magnetic state. Lastly, the FM-coupled and AFM-coupled states with very different magnetic properties have sometimes formation energies different only by a few meV per atom.

Druh

O - Ostatní výsledky

CEP obor

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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