Pyroelectric Properties of A-Site Ordered [K0.5Na0.5]NbO3 Perovskite Studied with Hybrid Density Functional Method
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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9
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Journal of Physical Chemistry C, Volume 129, issue 36, pp. 16371-16379
Abstract
Ordered models of the tetragonal (P4mm) phase of the A-site ordered potassium sodium niobate [K0.5Na0.5]NbO3 (KNN) solid solution have been investigated with a hybrid density functional method. Phonon anharmonicity and finite-temperature phonon properties obtained from Self-Consistent Phonon Theory are used to calculate the primary pyroelectric coefficient for two A-site ordered KNN models. Secondary pyroelectricity and lattice thermal expansion are investigated with quasi-harmonic approximation. The piezoelectric and elastic properties, as well as lattice thermal conductivity, have also been investigated. The calculated total pyroelectric coefficients of the two studied A-site ordered KNN models are similar at room temperature but differ at the upper and higher end of the studied temperature range. The results show that the pyroelectric properties of A-site solid-solution perovskites can be studied with the computational methodology previously used for KNbO3, enabling further insights into the computational screening of lead-free pyroelectric materials.Description
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Eklund, K & Karttunen, A J 2025, 'Pyroelectric Properties of A -Site Ordered [K 0.5 Na 0.5 ]NbO 3 Perovskite Studied with Hybrid Density Functional Method', Journal of Physical Chemistry C, vol. 129, no. 36, pp. 16371-16379. https://doi.org/10.1021/acs.jpcc.5c04089