Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO3 and KNbO3 Studied with Density Functional Theory
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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2023-11-09
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en
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10
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Journal of Physical Chemistry C, Volume 127, issue 44, pp. 21806-21815
Abstract
We present a computational methodology for investigating the pyroelectric properties of anharmonic crystalline ferroelectrics. The description of phonon properties and pyroelectricity in perovskite ferroelectrics such as BaTiO3 and KNbO3 requires phonon anharmonicity to be taken into account. Our computational approach is based on density functional theory calculations. We use self-consistent phonon theory to describe phonon anharmonicity and to obtain finite-temperature atomic displacements. The Berry phase approach is used to obtain spontaneous polarization needed for the prediction of the primary pyroelectric coefficient. We calculate the fixed-volume primary pyroelectric coefficient and piezoelectric strain secondary pyroelectric coefficient for the tetragonal polymorphs of BaTiO3 and KNbO3. We also report the anharmonic phonon dispersions for the studied systems. The computationally relatively straightforward and cost-efficient approach offers a way of screening the pyroelectric coefficients of novel pyroelectric materials for energy harvesting and other microelectronic applications.Description
Funding Information: The authors thank the C.S.C., the Finnish IT Center for Science for computational resources. K.E. thanks the Aalto University School of Chemical Engineering for funding and the Walter Ahlström Foundation for grant support. Publisher Copyright: © 2023 The Authors. Published by American Chemical Society
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Eklund, K & Karttunen, A J 2023, ' Pyroelectric Effect in Tetragonal Ferroelectrics BaTiO 3 and KNbO 3 Studied with Density Functional Theory ', Journal of Physical Chemistry C, vol. 127, no. 44, pp. 21806-21815 . https://doi.org/10.1021/acs.jpcc.3c05513