Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F26%3A0199219" target="_blank" >RIV/00216305:26210/26:0199219 - isvavai.cz</a>
Result on the web
<a href="https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.70204" target="_blank" >https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.70204</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1111/jace.70204" target="_blank" >10.1111/jace.70204</a>
Alternative languages
Result language
angličtina
Original language name
Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods
Original language description
Ab initio and Monte Carlo simulations are employed to estimate isotropic exchange interactions and Curie temperature of A2BB ' O6 oxides (A alkaline-earth metal or transition metal and B, B ' transition metals). The dominant (B-B') interactions are antiferromagnetic (AFM) between the first and second nearest neighbors (NN), and these interactions strengthen as the magnetic moments of B and B' increase. Third and fourth NN interactions (B-B or B '-B ') are always weaker than the others. Although B '-B ' interactions induce magnetic frustration if they are AFM, the ground state is always ferrimagnetic. The Curie temperature range spans from 290 K for Sr2FeOsO6 to 640 K for Be2FeOsO6. Our study reveals that, in the search for a desired high Curie temperature of A2BB ' O6 oxides, an A cation should be as small as possible, and B, B ' magnetic moments should be as large as possible.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20504 - Ceramics
Result continuities
Project
<a href="/en/project/GA23-06856S" target="_blank" >GA23-06856S: Compositionally complex ceramic oxides: Ab initio design and experimental verification</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the American Ceramic Society
ISSN
0002-7820
e-ISSN
1551-2916
Volume of the periodical
108
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
1-9
UT code for WoS article
001561393500001
EID of the result in the Scopus database
2-s2.0-105014892039