Regensburg 2025 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 2: Invited Talk: R. de Souza

MM 2.1: Invited Talk

Monday, March 17, 2025, 09:30–10:00, H10

Probing Ion Migration in ABX₃ Perovskite Compounds: Five Fallacies of Simulations — •Roger De Souza — Institute of Physical Chemistry, RWTH Aachen University, Aachen, Germany

Simulation studies play a central role, in interpreting and explaining experimental data on ion transport, in providing insights at the atomic scale, and in predicting data for new systems. Ion migration in ABX₃ perovskites has been examined with both molecular-static and molecular-dynamic calculations, employing classical pair potentials, reactive force-fields or quantum-mechanical calculations.

In this contribution, taking ion migration in BaTiO₃, CaTiO₃, and MAPbI₃ as examples, I draw attention to problems that may arise when using molecular-static calculations to obtain activation barriers for higher symmetry perovskite phases. In general, a far more critical consideration of simulation results in the literature is required.

Keywords: perovskite; simulations; ion migration; diffusion