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HL: Fachverband Halbleiterphysik
HL 26: Poster II
HL 26.25: Poster
Mittwoch, 11. März 2026, 09:30–11:30, P1
Atomistic Modeling of A- and X-Site Mixing in Halide Perovskites using Cluster Expansion — •Hilde Bellersen1, Ana M. Valencia2, and Caterina Cocchi1 — 1Friedrich-Schiller-Universität Jena, Germany — 2Carl von Ossietzky Universität Oldenburg, Germany
Designing stable and efficient halide perovskites involves navigating a vast space of possible chemical substitutions. To address this challenge, we combine density-functional theory calculations with a machine-learning-based cluster expansion framework [1] to efficiently explore multi-component perovskite alloys. Our training structures systematically sample A-site mixing (FA, MA, Cs), X-site mixing (I, Br, Cl), as well as simultaneous A- and X-site co-mixing, with the lattice parameters adjusted according to Vegard's law. These configurations provide the basis for constructing cluster expansion models capable of capturing key energetic trends across the full compositional space. Such models can be used to identify stability landscapes and quantify the influence of configurational effects. We present the methodology, dataset construction, and first insights from the ongoing model development, highlighting the importance appropriate settings to ensure model accuracy, as well as the potential of this approach to guide the design of complex halide perovskite alloys.
[1] M. Ångqvist et al., Advcd Theory and Sims 2, (2019).