Jahn-Teller; Magnetic charges; magnetoelectric; multipoles; antimagnetoelectricity; KCoF3; Perovskite
Abstract :
[en] We study from ab initio density functional theory calculations the structural and magnetic properties of the crystal KCoF3. We found that the experimentally reported cubic to tetragonal phase transition is due to an electronic first-order Jahn-Teller effect from the R zone boundary point. We also obtain that the magnetic ground state is the G-type antiferromagnetic order, in agreement with the R-point Jahn-Teller distortion and that the
magnetic moment of the Co atoms contains a strong orbital contribution (mL = 0.95 μB in the cubic phase and 0.55 μB in the tetragonal phase). Furthermore, we compute the dynamical magnetic effective charges and show that it is zero by symmetry for the Co and they can reach a value as large as 200 10−2μB/Å for the apical F anion. This large magnetic effective charge comes from the spin-orbit coupling (50% of the response is from the
orbital moment) contrary to the rare-earth manganites and ferrites with similar order of magnitude but originating from the exchange striction mechanism. The fact that the dynamical magnetic effective charges are nonzero also proves that the tetragonal phase of KCoF3 is antimagnetoelectric with a large magnetic sublattice magnetoelectric response of 210 ps/m per spin channel. We also discuss the generality of these magnetic effective charges.
Research Center/Unit :
Q-MAT - Quantum Materials - ULiège
Disciplines :
Physics
Author, co-author :
Guster, Ionel-Bogdan ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; European Theoretical Spectroscopy Facility
Braun, Maxime ; Université de Liège - ULiège > Faculté des Sciences > Doct. scienc. (physiques) ; Université de Lille ; CNRS ; Centrale Lille ; ENSCL ; Université d'Artois ; UMR 8181-UCCS-Unité de Catalyse et Chimie du Solide
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of KCoF3 : Jahn-Teller effect, dynamical magnetic charges, magnetoelectric multipoles, and antimagnetoelectricity
Publication date :
28 April 2026
Journal title :
Physical Review Materials
eISSN :
2475-9953
Publisher :
American Physical Society (APS)
Volume :
10
Issue :
4
Pages :
044408
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif
The authors acknowledge the FNRS and the Excellence of Science program (EOS “ShapeME,” Grant No.
40007525) funded by the FWO and F.R.S.-FNRS. Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique (F.R.S.-FNRS) under Grant No.2.5020.11 and the Tier-1 Lucia supercomputer of the Walloon Region, infrastructure funded by the Walloon Region under the Grant Agreement No. 1910247 and by the High Performance Computing Mesocenter of the University of Lille financed by the University, the Hauts-de-France Region, the State, the FEDER and the University’s laboratories through a pooling process.
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