Interplay between Ca- A nd Ti-driven ferroelectric distortions in (Ba, Ca)TiO3 solid solutions from first-principles calculations

Amoroso, Danila; Cano, A.; Ghosez, Philippe

doi:10.1063/1.5065655

Article (Scientific journals)

Interplay between Ca- A nd Ti-driven ferroelectric distortions in (Ba, Ca)TiO3 solid solutions from first-principles calculations

Amoroso, Danila; Cano, A.; Ghosez, Philippe

2019 • In Applied Physics Letters, 114, p. 092902

Peer Reviewed verified by ORBi

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https://hdl.handle.net/2268/237866

DOI
10.1063/1.5065655

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Keywords :

Barium; Barium compounds; Calculations; Ferroelectricity; Perovskite; Titanium oxides; Ferroelectric distortion; First-principles calculation; Lead-free piezoelectrics; Partial substitution; Piezoelectric response; Quasi-isotropic; Small concentration; Steric effect; Solid solutions

Abstract :

[en] (Ba,Ca)(Ti,Zr)O3 solid solutions are promising lead-free piezoelectrics near their polymorphic phase boundary, which is believed to be linked to the interplay between B-site driven ferroelectricity and A-site driven ferroelectricity. Focusing on (Ba,Ca)TiO3, we support this picture from first-principles calculations. In particular, we show how steric effects related to the partial substitution of Ba by Ca largely enhance the Ca-driven ferroelectricity, already virtually allowed in the parent CaTiO3. The emergent interplay between the Ca-driven and Ti-driven mechanisms lowers the energy barrier between different polar states, which eventually results in a quasi-isotropic polarization under substitution of a small concentration of Ba by Ca. A sizeable enhancement of the piezoelectric response directly results from these features. © 2019 Author(s).

Disciplines :

Physics

Author, co-author :

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

Cano, A.; ICMCB, CNRS, Université de Bordeaux, Pessac, F-33600, France

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

Interplay between Ca- A nd Ti-driven ferroelectric distortions in (Ba, Ca)TiO3 solid solutions from first-principles calculations

Publication date :

2019

Journal title :

Applied Physics Letters

ISSN :

0003-6951

eISSN :

1077-3118

Publisher :

American Institute of Physics Inc.

Volume :

114

Pages :

092902

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

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

Funders :

FWB - Fédération Wallonie-Bruxelles [BE]
[BE]

Available on ORBi :

since 02 July 2019

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