Communication Dans Un Congrès Année : 2026

Anharmonic Electron-Phonon Coupling in Materials: From Equilibrium to the Ultrafast Regime

Marios Zacharias
  • Fonction : Auteur
  • PersonId : 1602773
Feliciano Giustino
  • Fonction : Auteur
  • PersonId : 1100840
Fabio Caruso
George Volonakis

Résumé

Anharmonicity and electron-phonon coupling are central to condensed-matter physics, driving phenomena such as structural phase transitions, thermal transport, electrical conductivity, polaron formation, and ultrafast nonequilibrium dynamics revealed in pump-probe experiments. In this talk, I will present a first-principles framework, rooted in the special displacement method [1,2], that provides a unified, nonperturbative treatment of anharmonic lattice dynamics and electron–phonon interactions across a broad range of materials, including the particularly challenging case of polymorphous crystals [3]. I will demonstrate how this approach captures temperature-dependent anharmonicity and free energies, and consequently describes anharmonic electron-phonon coupling effects on band gaps, effective masses, absorption, and charge-carrier mobilities [4–6]. Although the methodology is general, special emphasis will be placed on inorganic and hybrid halide perovskites. Finally, I will show how nonequilibrium electron-phonon coupled dynamics within the time-dependent Boltzmann formalism can be used to compute diffuse scattering in ultrafast regimes, enabling the interpretation of complex phenomena observed in time-resolved electron, x-ray, and neutron scattering experiments [7,8]. [1] M. Zacharias, F. Giustino Phys. Rev. Res. 2, 013357 (2020) [2] M. Zacharias, G. Volonakis, F. Giustino, J. Even Phys. Rev. B 108, 035155 (2023) [3] M. Zacharias, G. Volonakis, F. Giustino, J. Even npj Comput. Mater. 9, 153 (2023) [4] M. Zacharias, G. Volonakis, L. Pedesseau, C. Katan, F. Giustino, J. Even, arXiv:2506.09673 (2025), arXiv:2506.10402 (2025) [5] R. Ranalli, C. Verdi, M. Zacharias, J. Even, F. Giustino, C. Franchini, Phys. Rev. Materials 8, 104603 (2024) [6] S. Biswas, R. Zhao, F. Alowa, M. Zacharias , S. Sharifzadeh, D. F Coker, D. S Seferos, G. D Scholes, Nat. Mater. 23, 937 (2024) [7] M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. B 104, 205109 (2021) [8] H. Seiler, F. Caruso et al, Nano Lett. 21, 6171 (2021)

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Dates et versions

hal-05601421 , version 1 (24-04-2026)

Identifiants

  • HAL Id : hal-05601421 , version 1

Citer

Marios Zacharias, Jacky Even, Feliciano Giustino, Claudine Katan, Fabio Caruso, et al.. Anharmonic Electron-Phonon Coupling in Materials: From Equilibrium to the Ultrafast Regime. APS spring meeting 2026 Denver, Mar 2026, Denver, United States. ⟨hal-05601421⟩
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