Unraveling the role of Sm 4f electrons in the magnetism of SmFeO3

4f-electrons; Functional properties; Highest temperature; Light driven; Magnetic transitions; Rare earth orthoferrites; Rich phase; Spins reorientation transition; Ultra-fast; Very low temperatures; Electronic, Optical and Magnetic Materials; Condensed Matter Physics; Physics - Materials Science; Physics - Strongly Correlated Electrons

Abstract :

[en] Magnetic rare-earth orthoferrites RFeO3 host a variety of functional properties from multiferroicity and strong magnetostriction to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be exploited in spintronics and next-generation devices. Among these systems, SmFeO3 is attracting particular interest for its rich phase diagram and the high temperature Fe-spin magnetic transitions, which combines with a very low temperature and as yet unclear Sm-spin ordering. Various experiments suggest that the interaction between the Sm and Fe magnetic moments (further supported by the magnetic anisotropy), is at the origin of the complex cascade of transitions, but a conclusive and clear picture has not yet been reached. In this paper, by means of comprehensive first-principles calculations, we unravel the role of the magnetic Sm ions in the Fe-spin reorientation transition and in the detected anomalies in the lattice vibrational spectrum, which are a signature of a relevant spin-phonon coupling. By including both Sm-f electrons and noncollinear magnetism, we find frustrated and anisotropic Sm interactions, and a large magnetocrystalline anisotropy mediated by the SOC of the Sm-4f electrons, which drive the complex magnetic properties and phase diagram of SmFeO3.

Research Center/Unit :

CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège

Disciplines :

Physics

Author, co-author :

Amoroso, Danila ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures

Dupé, Bertrand ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Fonds de la Recherche Scientifique (FNRS-FRS), Brussels, Belgium

Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures

Language :

English

Title :

Unraveling the role of Sm 4f electrons in the magnetism of SmFeO3

Publication date :

March 2023

Journal title :

Physical Review. B

ISSN :

2469-9950

eISSN :

2469-9969

Publisher :

American Physical Society

Volume :

107

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Additional URL :

https://link.aps.org/article/10.1103/PhysRevB.107.104427

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique
FWB - Fédération Wallonie-Bruxelles

Funding text :

This paper was supported by the m-era.net project SWIPE funded by FNRS Belgium Grant No. PINT-MULTI R.8013.20, and by computing time on the Belgian share of the LUMI supercomputer (EuroHPC JI hosted by CSC Finland), and on the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles infrastructure (Grant Agreement No. 1117545), through the Consortium des Équipements de Calcul Intensif. The authors acknowledge M.C. Weber and the SWIPE project partners, in particular, M. Guennou, G. Gordeev, M. Bibes, and L. Iglesias, for insightful discussions and scientific exchanges. D.A. acknowledges E. Bousquet and A. Sasani for technical support and the implementation of the OM calculation in the ABINIT package (release in version 9.8).

Available on ORBi :

since 12 June 2023

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