Publication date: 22nd July 2026
Metal halide perovskites exhibit remarkable optoelectronic properties despite possessing highly dynamic and locally disordered crystal structures. Understanding how finite-temperature lattice fluctuations influence their electronic and optical behavior remains a central challenge for the field. In this contribution, we present a first-principles framework based on the Special Displacement Method (SDM), which provides a unified description of anharmonic lattice dynamics and electron-phonon coupling within large supercells. By explicitly accounting for thermal atomic displacements and local symmetry breaking, SDM captures the polymorphous nature of perovskites and enables direct access to temperature-dependent electronic structure, optical absorption, carrier transport, and light-emission properties.
Our calculations reveal that local disorder profoundly modifies band-edge states, electron-phonon interactions, and carrier dynamics, often leading to behavior that cannot be explained within conventional average-crystal descriptions. The same framework naturally predicts diffuse scattering patterns arising from finite-temperature atomic correlations, establishing a direct connection between theory and modern X-ray and electron scattering experiments. We discuss how these concepts provide a coherent picture linking dynamic disorder, anharmonicity, and optoelectronic functionality in halide perovskites. Finally, we highlight recent extensions of the methodology to antiperovskites and superionic conductors, demonstrating that local disorder and thermal fluctuations are universal ingredients governing the properties of a broad class of energy and quantum materials.
We acknowledge support from the Cyprus Research and Innovation Foundation through the RESTART Programme under Project EPICAL (Grant No. VISION ERC-PATH 2/0525/0019).
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