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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20504 - Ceramics

Projekt

<a href="/cs/project/GA23-06856S" target="_blank" >GA23-06856S: Kompozičně komplexní keramické oxidové materiály: Ab initio design a experimentální ověření</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of the American Ceramic Society

ISSN

0002-7820

e-ISSN

1551-2916

Svazek periodika

108

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1-9

Kód UT WoS článku

001561393500001

EID výsledku v databázi Scopus

2-s2.0-105014892039