Effect of N, C, and B interstitials on the structural and magnetic properties of alloys with Cu3Au structure
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F20%3A00346199" target="_blank" >RIV/68407700:21230/20:00346199 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1103/PhysRevResearch.2.023134" target="_blank" >https://doi.org/10.1103/PhysRevResearch.2.023134</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevResearch.2.023134" target="_blank" >10.1103/PhysRevResearch.2.023134</a>
Alternative languages
Result language
angličtina
Original language name
Effect of N, C, and B interstitials on the structural and magnetic properties of alloys with Cu3Au structure
Original language description
High-throughput density functional calculations are used to investigate the effect of interstitial B, C, and N atoms on 21 alloys reported to crystallize in the cubic Cu3Au structure. It is shown that the interstitials can have a significant impact on the magnetocrystalline anisotropy energy (MAE), the thermodynamic stability, and the magnetic ground-state structure, making these alloys interesting for hard magnetic, magnetocaloric, and other applications. For 29 alloy-interstitial combinations the formation of stable alloys with interstitial concentrations above 5% is expected. In Ni3Mn interstitial N induces a tetragonal distortion with substantial uniaxial MAE for realistic N concentrations. Mn3XNx (X = Rh, Ir, Pt, and Sb) compounds are identified as alloys with strong magnetocrystalline anisotropy. For Mn3Ir we find a strong enhancement of the MAE upon N alloying in the most stable collinear ferrimagnetic state as well as in the noncollinear magnetic ground state. Mn3Ir and Mn3IrN also show interesting topological transport properties. The effects of N concentration and strain on the magnetic properties are discussed. Further, the huge impact of N on the MAE of Mn3Ir and a possible impact of interstitial N on amorphous Mn3Ir, a material that is indispensable in today's data storage devices, are discussed in relation to the electronic structure. For Mn3Sb, noncollinear, ferrimagnetic, and ferromagnetic states are very close in energy, making this material potentially interesting for magnetocaloric applications. For the investigated Mn alloys and competing phases, the determination of the magnetic ground state is essential for a reliable prediction of the phase stability.
Czech name
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Czech description
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Classification
Type
J<sub>ost</sub> - Miscellaneous article in a specialist periodical
CEP classification
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OECD FORD branch
20501 - Materials engineering
Result continuities
Project
<a href="/en/project/EF18_070%2F0010457" target="_blank" >EF18_070/0010457: International Mobility of Researchers MSCA-IF II in CTU in Prague</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Research
ISSN
2643-1564
e-ISSN
2643-1564
Volume of the periodical
2
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
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UT code for WoS article
000603561200007
EID of the result in the Scopus database
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