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The fine structure and temperature evolution of infrared spectra have beenintensively used to probe the nature of Jahn-Teller dynamics in correlatedmaterials. At the same time, theoretical framework to adequately extract theinformation on the complicated vibronic dynamics from infrared spectra is stilllacking. In this work, the first-principles theory of the infrared spectra ofdynamical Jahn-Teller system is developed and applied to the Mott-insulatingCs$_3$C$_{60}$. With the calculated coupling parameters for Jahn-Teller andinfrared active vibrational modes, the manifestation of the dynamicalJahn-Teller effect in infrared spectra is elucidated. In particular, thetemperature evolution of the infrared line shape is explained. Thetransformation of the latter into Fano resonance type in metallic fulleride isdiscussed on the basis of obtained results.

Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides