AMOROSO, Danila; CANO, Andres; GHOSEZ, Philippe

doi:10.1063/1.5065655

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AMOROSO, Danila
Université de Liège
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

CANO, Andres
Théorie de la Matière Condensée [NEEL - TMC]
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

GHOSEZ, Philippe
Université de Liège

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Ce document a été publié dans

Applied Physics Letters. 2019-03-04, vol. 114, n° 9, p. 092902

American Institute of Physics

Résumé en anglais

(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.< Réduire

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Interplay between Ca- and Ti-driven ferroelectric distortions in (Ba, Ca)TiO 3 solid solutions from first-principles calculations

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