ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Influence of defects on ferroelectric and electrocaloric properties of BaTiO3

A. Grünebohm, T. Nishimatsu.

Physical Review B - Condensed Matter and Materials Physics, 93, 134101, (2016)

We report modifications of the ferroelectric and electrocaloric properties of BaTiO3 by defects. For this purpose, we have combined 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.

DOI: 10.1103/PhysRevB.93.134101
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