Regensburg 2025 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 2: Invited Talk: R. de Souza

MM 2.1: Hauptvortrag

Montag, 17. März 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