Detail publikačního výsledku

Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods

HECZKO, M.; ZELENÝ, M.; PATTE, R.; LEDUE, D.

Originální název

Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods

Anglický název

Modeling of magnetic properties of A2BB′O6 compounds using ab initio and Monte Carlo methods

Druh

Článek WoS

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

Curie temperature, density functional theory, modeling, multiferroics

Klíčová slova v angličtině

Curie temperature, density functional theory, modeling, multiferroics

Autoři

HECZKO, M.; ZELENÝ, M.; PATTE, R.; LEDUE, D.

Vydáno

01.12.2025

Periodikum

Journal of the American Ceramic Society

Svazek

108

Číslo

12

Stát

Spojené státy americké

Strany od

1

Strany do

9

Strany počet

9

URL

https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.70204

Plný text v Digitální knihovně

http://hdl.handle.net/11012/255862

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"
}