# Giant electrocaloric effect at the antiferroelectric-to-ferroelectric phase boundary in PbZrTiO$_3$

## TL;DR

This study uses molecular dynamics simulations to reveal a giant electrocaloric effect at the phase boundary between antiferroelectric and ferroelectric states in PZT materials, providing atomistic insights into the mechanisms involved.

## Contribution

It introduces the first detailed atomistic simulation analysis of the electrocaloric effect at the AFE-FE phase boundary in PZT, highlighting the origin of the giant effect.

## Key findings

- Giant electrocaloric effect occurs at the AFE-FE phase boundary.
- AFE materials show a positive-to-negative electrocaloric crossover.
- Complex domain patterns are observed at the phase boundary.

## Abstract

Molecular dynamics simulations predict a giant electrocaloric effect at the ferroelectric-antiferroelectric phase boundary in PZT (PbTiO$_3$-PbZrO$_3$). These large-scale simulations also give insights into the atomistic mechanisms of the electrocaloric effect in PZT materials. Studying a range of ferroelectric (FE) and antiferroelectric (AFE) PZT materials we found positive electrocaloric effect in FE composites, but AFE ones exhibit a positive-to-negative crossover. At the AFE-FE phase boundary we find complex domain patterns. We demonstrate that the origin of giant electrocaloric change of temperature is related to the easy structural response of the dipolar system to external stimuli the transition region.