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cond-mat.mtrl-sci2026
Chiral Surface Phonons
Mike Pols, Nicola A. Spaldin
We use symmetry arguments combined with density functional theory to demonstrate that surfaces of centrosymmetric crystalline materials host surface phonons that are chiral. As mod…
cond-mat.mtrl-sci2026
Anisotropic Defect Diffusion in Layered CsPbBrI Perovskites
Konrad Wilke, Mike Pols, Titus S. van Erp +2
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive forc…
cond-mat.mtrl-sci2026
Halide diffusion in mixed-halide perovskites and heterojunctions
Viren Tyagi, Mike Pols, Geert Brocks +1
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacan…