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Electron-phonon couplings in polymorphous crystals

Marios Zacharias1,2,*, George Volonakis3, Laurent Pedesseau1, Claudine Katan3, Feliciano Giustino4,5, and Jacky Even1,†

  • *Contact author: zachariasmarios@gmail.com
  • †Contact author: jacky.even@insa-rennes.fr

Phys. Rev. B 113, L081104 – Published 12 February, 2026

DOI: https://doi.org/10.1103/n52n-g9nr

Abstract

Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the temperature-dependent electronic structure of such polymorphous systems. Hybrid halide perovskites are a prime example, where configurational entropy from both polymorphism and molecular disorder plays a central role. Here we generalize the special displacement method to polymorphous crystals, providing an efficient ab initio framework for electron-phonon couplings without resorting to molecular dynamics. We resolve long-standing discrepancies in hybrid halide perovskite physics, including temperature-dependent anharmonic phonons and band gaps. Our approach provides a practical route to link local disorder, configurational entropy, and electron-phonon interactions, with applicability across diverse material classes, from optoelectronics and ferroelectrics to thermoelectrics.

Physics Subject Headings (PhySH)

See Also

Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites

Marios Zacharias, George Volonakis, Laurent Pedesseau, Claudine Katan, Feliciano Giustino, and Jacky Even
Phys. Rev. B 113, 085118 (2026)

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