Publication detail
Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods
HECZKO, M. ZELENÝ, M. PATTE, R. LEDUE, D.
English title
Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods
Type
WoS Article
Language
en
Original abstract
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.
Keywords in English
Curie temperature, density functional theory, modeling, multiferroics
Released
2025-12-01
Volume
108
Number
12
Pages from–to
1–9
Pages count
9
BIBTEX
@article{BUT199219,
author="Martin {Heczko} and Martin {Zelený} and {} and {}",
title="Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods",
journal="Journal of the American Ceramic Society",
year="2025",
volume="108",
number="12",
pages="1--9",
doi="10.1111/jace.70204",
issn="0002-7820",
url="https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.70204"
}