Chemistry seminar: Antti Karttunen (Aalto University)

Modelling the pyroelectricity of ferroelectric perovskite oxides

Prof. Antti Karttunen
Aalto University, Finland

Pyroelectric materials convert fluctuating heat flows to electrical energy. The most efficient pyroelectric materials are inorganic ferroelectrics, that is, materials showing spontaneous, switchable electric polarization. We have developed a computational methodology to study the atomic-level mechanisms of pyroelectricity in inorganic ferroelectrics. We determine the primary pyroelectric coefficients by combining hybrid density functional calculations with self-consistent phonon theory and the Berry phase approach for polarization. Secondary pyroelectric coefficients are evaluated by combining thermal properties from quasi-harmonic approximation with elastic and piezoelectric coefficients. I will discuss the pyroelectric properties of various ABO₃ perovskite oxides: BaTiO₃, PbTiO₃, B-site ordered Pb[Zr_0.5Ti_0.5]O₃, and A-site ordered [K_0.5Na_0.5]NbO₃.

References

K. Eklund, A J. Karttunen, J. Phys. Chem C 2023, 127, 21806–21815.
K. Eklund, A J. Karttunen, J. Phys Chem. C 2024, 128, 16199–16207.
K. Eklund, A J. Karttunen, Phys. Chem. Chem. Phys. 2025, 27, 15920–15928.
K. Eklund, A. J. Karttunen, J. Phys Chem. C 2025, 129, 16371–16379.