Microscopic origins of the large piezoelectricity of leadfree (Ba,Ca)(Zr,Ti)O3

[en] In light of directives around the world to eliminate toxic materials in various technologies, finding lead-free materials with high piezoelectric responses constitutes an important current scientific goal. As such, the recent discovery of a large electromechanical conversion near room temperature in (1 - x)Ba(Zr0.2 Ti0.8)O3 - x(Ba0.7 Ca0.3)TiO3 compounds has directed attention to understanding its origin. Here, we report the development of a large-scale atomistic scheme providing a microscopic insight into this technologically promising material. We find that its high piezoelectricity originates from the existence of large fluctuations of polarization in the orthorhombic state arising from the combination of a flat free-energy landscape, a fragmented local structure, and the narrow temperature window around room temperature at which this orthorhombic phase is the equilibrium state. In addition to deepening the current knowledge on piezoelectricity, these findings have the potential to guide the design of other lead-free materials with large electromechanical responses. © The Author(s) 2017.

Disciplines :

Physics

Author, co-author :

Nahas, Yousra ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Akbarzadeh, A.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States

Prokhorenko, Sergei ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Prosandeev, S.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States, Research Institute of Physics, Southern Federal University, Rostov on Don, Russian Federation

Walter, R.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States

Kornev, I.; Laboratoire Structures, Propriétés et Modélisation des Solides, Université Paris-Saclay, CentraleSupélec, CNRS-UMR8580, Grande Voie des Vignes, Châtenay-Malabry Cedex, France

Íñiguez, J.; Department of Materials Research and Technology, Luxembourg Institute of Science and Technology, (LIST), 5 avenue des Hauts-Fourneaux, Esch/Alzette, Luxembourg

Bellaiche, L.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States

Language :

English

Title :

Microscopic origins of the large piezoelectricity of leadfree (Ba,Ca)(Zr,Ti)O3

Publication date :

2017

Journal title :

Nature Communications

eISSN :

2041-1723

Publisher :

Nature Publishing Group

Volume :

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 22 February 2018

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Bibliography

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