Multiferroic; magnetoelectric; antimagnetoelectric; BiCoO3; dynamical magnetic effective charges
Abstract :
[en] Using first-principles calculations, we explore the magnetoelectric properties of the room-temperature multiferroic crystal BiCoO3. We use both applied magnetic field and finite-difference techniques to show that BiCoO3 is antimagnetoelectric at the linear level. The calculation of the dynamical effective charges reveals that the total magnetoelectric response is zero due to the compensating nonzero magnetoelectric response of each magnetic sublattice. This calculation also highlights that the orbital contribution to the response is remarkably larger than the spin one and that each sublattice has a rather large total magnetoelectric response of 85 ps/m. Furthermore, we provide an intuitive recipe to visualize the dynamical magnetic effective charge, allowing to examine its multipolar nature, which we confirm by means of ab initio calculations. Given the large value of the local response, we investigate the ferromagnetic phase as well, which gives a giant magnetoelectric response of about 1000 ps/m and coming mainly from the spin contribution this time. Finally, we discuss the possible reasons for such a large magnetoelectric response in BiCoO3 and propose possible strategies to unveil this potentially large response.
Research Center/Unit :
Q-MAT - Quantum Materials - ULiège
Disciplines :
Physics
Author, co-author :
Braun, Maxime ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux ; Université Lille ; Université Artois ; UMR ; Unité de Catalyse et Chimie du Solide
Guster, Ionel-Bogdan ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Urru, Andrea ; Rutgers University
Kabbour, Houria; Université Lille ; Université Artois ; UMR ; Unité de Catalyse et Chimie du Solide
Bousquet, Eric ; Université de Liège - ULiège > Département de physique
Language :
English
Title :
Large dynamical magnetic effective charges and antimagnetoelectricity from spin and orbital origin in multiferroic BiCoO3
Publication date :
24 October 2024
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society (APS)
Volume :
110
Issue :
14
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
F.R.S.-FNRS - Fonds de la Recherche Scientifique EOS - The Excellence Of Science Program
Funding number :
40007525; J.0020.20
Funding text :
E.B. and B.G. acknowledge the FNRS and the Excellence of Science pro- gram (EOS “ShapeME”, No. 40007525) funded by the FWO and F.R.S.-FNRS. E.B. and M.B. acknowledge the FNRS CDR project “MULAN” No. (J.0020.20). M.B. acknowledges V. Duffort for his advice on figures performed using Python scripts. 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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