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Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskitephysics, inducing various phenomena observed in scattering and spectroscopyexperiments. Several of these phenomena still lack interpretation fromfirst-principles since, hitherto, no approach is available to account foranharmonicity and disorder in electron-phonon couplings. Here, relying on thespecial displacement method, we develop a unified treatment of both anddemonstrate that electron-phonon coupling is strongly influenced when we employpolymorphous perovskite networks. We uncover that polymorphism in halideperovskites leads to vibrational dynamics far from the ideal noninteractingphonon picture and drives the gradual change in their band gap around phasetransition temperatures. We also clarify that combined band gap correctionsarising from disorder, spin-orbit coupling, exchange-correlation functionals ofhigh accuracy, and electron-phonon coupling are all essential. Our findingsagree with experiments, suggesting that polymorphism is the key to addresspending questions on perovskites' technological applications.

Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites