Dear colleagues,
let me invite you to the next institute seminar tomorrow Wednesday 15 July 2026 at 10:00 in Meeting room 101. This week presentation will be done by:
Dr. Marcin Kurpas
Institute of Physics, University of Silesia in Katowice
First principles insights into structural and dynamical properties of encapsulated metal iodides
Abstract:
First-principles calculations based on density functional theory (DFT) have become a powerful and widely used approach for investigating the structural and electronic properties of materials. By providing atomistic insight under well-controlled conditions, these methods complement experimental studies and help disentangle intrinsic physical phenomena from the numerous secondary effects that can complicate data interpretation. In this lecture, I will demonstrate how DFT calculations can be combined with electron microscopy to investigate the structural and dynamic properties of low-dimensional metal iodides confined within graphene layers [1,2]. The presented examples will illustrate how first-principles modeling serves as a valuable tool for validating experimental observations and revealing mechanisms that are difficult to access through microscopy alone.
[1] K. Mustonen et al. Adv. Mater .34, 2106922 (2022)
[2] T. An Bui et al, Science 390, 1033 (2025)
We look forward to seeing you.