Pyro-paraelectric and Flexocaloric Effects in Barium Strontium Titanate: A First Principles Approach

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Inhomogeneous strain allows the manifestation of an unexplored component of stress-driven caloric effect (flexocaloric effect) and enhanced pyroelectric performance, obtainable significantly beyond the Curie point. A peak temperature change of 1.5 K (at 289 K) was predicted from first-principles-based simulations for Ba0.5Sr0.5TiO3 under the application of a strain gradient of 1.5 μm−1. Additionally, enhanced pyro-paraelectric coefficient (pyroelectric coefficient in paraelectric phase) and flexocaloric cooling 11 × 10−4 C m−2 K−1 and 1.02 K, respectively, could be obtained (at 330 K and 1.5 μm−1). A comparative analysis with prevailing literature indicates huge untapped potential and warrants further research. One of the authors (R.V.) acknowledges support from the Indian National Science Academy (INSA), Delhi, India, through a grant by the Department of Science and Technology (DST), Delhi, under INSPIRE faculty award-2011 (ENG-01) and INSA Young Scientists Medal-2013. A.C. would like to acknowledge the support of SERB, India in the form of Cambridge India Ramanujan fellowship. I.P. acknowledges support from the National Science Foundation Grant Nos. DMR-1250492 and MRI CHE-1531590.

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Applied Physics Letters, v. 108, issue 16, art. 162901