Tuning the caloric response of BaTiO${}_3$ by tensile epitaxial strain

Abstract

We investigate the effect of epitaxial strain on the electrocaloric effect (ECE) in BaTiO${}_3$ by means of ab initio based molecular dynamics simulations. We show that tensile strain can be used to optimize the operation range for ferroic cooling. Strain in the range of $\le 1$ % can be used to shift the operation temperature by several hundreds of Kelvin both to higher and lower temperatures, depending on the direction of the external field. In addition, the transformation between multi-domain and mono-domain states, induced by an in-plane electric field, results in an additional peak of the adiabatic temperature change at lower temperatures, and a broad temperature interval where the caloric response scales linearly with the applied field strength, even up to very high fields.

arXiv comment6 pages, 4 figures

References in corpus (11)

• Giant electrocaloric effect in thin film Pb Zr_0.95 Ti_0.05 O_3
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Ab initio study of the phase diagram of epitaxial BaTiO3
• Polarization Instability in Polydomain Ferroelectric Epitaxial Thin Films and the Formation of Heterophase Structures
• Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian
• First principles-based calculation of the electrocaloric effect in BaTiO${}_3$: comparison between direct and indirect methods
• First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
• Influence of defects on ferroelectric and electrocaloric properties of BaTiO${}_3$
• Electrocaloric effect in BaTiO${}_3$: a first-principles-based study on the effect of misfit strain
• Direct molecular dynamics simulation of electrocaloric effect in BaTiO3
• Ab initio phase diagram of BaTiO${}_3$ under epitaxial strain revisited