Publication date: 22nd July 2026
Materials with the perovskite crystal structure have been studied for a wide range of applications, from oxide ferroelectrics to halide-perovskite solar cells. Despite their diverse functionalities, these materials share strong lattice anharmonicity arising from structural instabilities such as polar off-centering and octahedral tilting. These anharmonic distortions strongly influence the low-frequency vibrational response and can be observed in infrared (IR) and Raman spectra. However, low-frequency IR and Raman signatures are typically investigated separately, hindering the development of a unified understanding of vibrational spectroscopy across perovskite classes. In this work, we use machine-learning-based molecular dynamics to simulate the IR and Raman spectra of halide perovskites (CsPbBr3), halide double perovskites (Cs2AgAlBr6 and Cs2AgBiBr6), germanium-based perovskites (CsGeBr3), and oxide perovskites (SrTiO3 and BaTiO3). By comparing materials exhibiting polar, tilt-driven, and mixed instabilities, we find that off-centering polar modes lead to low-frequency IR modes and an enhanced static dielectric constant, whereas octahedral tilting is responsible for the formation of a central peak in Raman spectra. In both cases, the low-frequency feature reaches a maximum near phase transitions, providing a direct link between the low-temperature distorted structures and the vibrational signatures in the high-temperature cubic phase. Together, these results establish a unified framework connecting low-frequency IR and Raman spectra to the underlying anharmonic lattice instabilities in perovskites.
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