First-principles study of strain-induced Jahn-Teller distortions in BaFeO3

BaFeO3 oxide; DFT+U; Jahn-Teller distortions; Barium compounds; Calculations; Density functional theory; Electronic properties; Ground state; Jahn-Teller effect; Oxygen; Perovskite; Strontium compounds; Dft + u; Epitaxial strain; First-principles calculation; First-principles study; Generalized gradient approximations; Magnetic and electronic properties; Octahedral rotations; Tensile biaxial strain; Iron compounds

Abstract :

[en] The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO3 perovskite oxide are investigated from first principles calculations, using the density functional theory (DFT) plus the Hubbard approach (DFT+U) within the generalized gradient approximation. Hybrid functional calculations, based on mixed exact Hartree-Fock and DFT exchange energy functionals, are also performed. For the ground state calculations, the DFT+U is found more suitable to describe the half metallic and ferromagnetic state of cubic BaFeO3. Jahn-Teller distortions, oxygen octahedra rotations and charge orderings in BaFeO3 under biaxial strain are explored. The obtained results reveal that structural changes associated with Jahn-Teller distortions are induced under tensile biaxial strain while the oxygen octahedra rotations and breathing are unusually not observed. Then, the strained BaFeO3 is considered as a particular Jahn-Teller distorted perovskite with exceptional properties when compared to CaFeO3 and SrFeO3. These findings lead to a strain engineering of the JT distortions in BaFeO3, and thus for high fundamental and technological interests. © 2018 IOP Publishing Ltd.

Disciplines :

Physics

Author, co-author :

Cherair, I.; Theoretical Physics Laboratory, Faculty of Physics, USTHB, BP 32 El Alia, Bab Ezzouar, Algiers, Algeria, Faculty of Technology, University of Médea, Médea, Algeria

Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Schmitt, Michaël ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Iles, N.; Laboratory of Thin Films Physics and Materials for Electronics, Oran 1 University, Oran, Algeria

Kellou, A.; Theoretical Physics Laboratory, Faculty of Physics, USTHB, BP 32 El Alia, Bab Ezzouar, Algiers, Algeria

Language :

English

Title :

First-principles study of strain-induced Jahn-Teller distortions in BaFeO3

Publication date :

2018

Journal title :

Journal of Physics: Condensed Matter

ISSN :

0953-8984

eISSN :

1361-648X

Publisher :

Institute of Physics Publishing

Volume :

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

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

Additional URL :

https://arxiv.org/abs/1710.10997

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique

Funding text :

CECI F.R.S.-FNRS (Grant No. 2.5020.1) and Tier-1 Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545)

Available on ORBi :

since 03 July 2018

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