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Strain engineering on electrocaloric effect in PbTiO3 and BaTiO3

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Abstract

In isothermal processes, applying the electric field to ferroelectric materials will cause the vibrational entropy change (ΔSvib) along with the corresponding adiabatic temperature change (ΔTvib) induced by the intrinsic structure response, i.e., part of the electrocaloric effect (ECE). Most previous investigations only focused on the total ECE in different materials, but we found that strain engineering can regulate the ECE significantly in the typical ferroelectrics PbTiO3 and BaTiO3. In this paper, ΔSvib and ΔTvib in PbTiO3 and BaTiO3 are extracted using first-principles calculations and the effects of strains on the ECE are then studied. The results show that the isotropic compressive and tensile strains of up to 5% could regulate the thermodynamic properties of these materials effectively. Additionally, we find that compression can cause a positive ECE, while tension can cause a negative ECE, which is further verified by the change of Born effective charge. The calculations are accelerated (> 4×) by graphics processing units (GPUs) using the Compute Unified Device Architecture (CUDA). This method thus provides a new strategy for the regulation of ΔSvib in the ECE.

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Acknowledgements

We thank Dr. Peng Chen and Prof. Sandong Guo for insightful discussions and David MacDonald for editing the English text of a draft of this manuscript.

Funding

This work is supported by the National Natural Science Foundation of China (No. 51888103, No. 51606192) and the CAS Pioneer Hundred Talents Program.

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  1. Ziman Wang and Ming Yang contributed equally to this work.

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  1. Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing, 100190, China

    Ziman Wang, Ming Yang & Hang Zhang

  2. University of Chinese Academy of Sciences, Beijing, 100049, China

    Ziman Wang, Ming Yang & Hang Zhang

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  1. Ziman Wang
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Correspondence to Hang Zhang.

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Wang, Z., Yang, M. & Zhang, H. Strain engineering on electrocaloric effect in PbTiO3 and BaTiO3. Adv Compos Hybrid Mater 4, 1239–1247 (2021). https://doi.org/10.1007/s42114-021-00257-6

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