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Technical University of Munich

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MDSI Visiting Professor Antti Karttunen at the AMC Seminar

AMC Seminar, PhD Program, Event |

Inorganic materials for the improvement of energy efficiency are in the focus of Antti Karttunens research. The Associate Professor for Inorganic Materials Modelling at the Aalto University in Finland uses quantum chemical methods to investigate the atomic-level structures and properties of inorganic materials.

Antti Karttunen, visiting researcher at MDSI and AMC, is Associate Professor at the Department of Chemistry and Materials Science at Aalto University in Finland. In his research group Inorganic Materials Modelling, energy-efficient inorganic materials are studied using quantum chemical methods. Focuses are on pyroelectric and thermoelectric systems, new main group element-based functional materials, and immersive technologies in chemical education.

Karttunen’s talk on “Modelling the pyroelectricity of ferroelectric perovskite oxides BaTiO3, PbTiO3, Pb[Zr0.5Ti0.5]O3, and [K0.5Na0.5]NbO3” will present a computational approach to investigate the atomic-level mechanisms of pyroelectricity in inorganic ferroelectrics, focusing on calculating primary and secondary pyroelectric coefficients using advanced theoretical methods. He will explore the pyroelectric behavior of various perovskite oxides and highlight ongoing efforts to discover mixed-anion perovskites through machine-learning-driven modeling.

 

Date: Tuesday, November 11, 2025, 3:30 pm

Location: MIBE Lecture Hall

 

Abstract:

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 perovskite oxides (ABO3): BaTiO3, PbTiO3, B-site ordered Pb[Zr0.5Ti0.5]O3, and A-site ordered [K0.5Na0.5]NbO3. I will also discuss our current work towards mixed-anion perovskite materials where machine-learning interatomic potentials can be used to accelerate the discovery of ordered structure models.

References:
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. 
S. Määttänen, A. J. Karttunen, Dalton Trans. 2025, 54, 11315–11323.

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