Influence of defects on ferroelectric and electrocaloric properties of BaTiO${}_3$

Abstract

We report modifications of the ferroelectric and electrocaloric properties of BaTiO${}_3$ by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics simulations with a simple model for defects. We find that different kinds of defects modify the ferroelectric transition temperatures and polarization, reduce the thermal hysteresis of the transition and are no obstacle for a large caloric response. For a locally reduced polarization the ferroelectric transition temperature and the adiabatic response are slightly reduced. For polar defects an intriguing picture emerges. The transition temperature is increased by polar defects and the temperature range of the large caloric response is broadened. Even more remarkable, we find an inverse caloric effect in a broad temperature range.

13 pages,14 figures, 2 table

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• Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
• Tuning the caloric response of BaTiO${}_3$ by tensile epitaxial strain
• Point defect design in (Ba,Sr)TiO${}_3$ -- an insight on agglomeration
• Ferroelectric switching at edge dislocations in BaTiO${}_3$ modelled at the atomic scale