Electrocaloric effect in BaTiO${}_3$: a first-principles-based study on the effect of misfit strain

Abstract

We address the question of how the electrocaloric effect in epitaxial thin films of the prototypical ferroelectric BaTiO${}_3$ is affected by the clamping to the substrate and by substrate-induced misfit strain. We use molecular dynamics simulations and a first-principles-based effective Hamiltonian to calculate the adiabatic temperature change $\Delta T$ under different epitaxial constraints. Our results demonstrate that, consistent with phenomenological theory, clamping by the substrate reduces the maximum $\Delta T$ compared to bulk BaTiO${}_3$. On the other hand, compressive misfit-strain leads to a strong increase of $\Delta T$ and shifts the maximum of the electrocaloric effect to higher temperatures. A rather small compressive strain of $-0.75$% is sufficient to obtain a $\Delta T$ that is larger than the corresponding bulk value.

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Cited by in corpus (9)

• First principles-based calculation of the electrocaloric effect in BaTiO${}_3$: comparison between direct and indirect methods
• The electrocaloric effect in BaTiO${}_3$ at all three ferroelectric transitions: anisotropy and inverse caloric effects
• Influence of defects on ferroelectric and electrocaloric properties of BaTiO${}_3$
• Electrocaloric effects in the lead-free Ba(Zr,Ti)O${}_3$ relaxor ferroelectric from atomistic simulations
• Giant electrocaloric response in the prototypical Pb(Mg,Nb)O${}_3$ relaxor ferroelectric from atomistic simulations
• First-Principles-Based Strain and Temperature Dependent Ferroic Phase Diagram of SrMnO${}_3$
• Ab initio phase diagram of BaTiO${}_3$ under epitaxial strain revisited
• The impact of hysteresis on the electrocaloric effect at first-order phase transitions
• Tuning the caloric response of BaTiO${}_3$ by tensile epitaxial strain