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Ab initio theory of coherent phonon damping in semimetals

Yiming Pan1, Christoph Emeis1, Stephan Jauernik2, Michael Bauer2,3, and Fabio Caruso1,3

  • 1Institute of Theoretical Physics and Astrophysics, Kiel University, 24118 Kiel, Germany
  • 2Institute of Experimental and Applied Physics, Kiel University, 24118 Kiel, Germany
  • 3Kiel Nano, Surface and Interface Science KiNSIS, Kiel University, 24118 Kiel, Germany

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Phys. Rev. B 112, 245111 – Published 3 December, 2025

DOI: https://doi.org/10.1103/5291-19g4

Abstract

Phonon decoherence determines the characteristic timescales over which coherent lattice vibrations decay, making it a crucial process for understanding the nonequilibrium dynamics of crystal lattices after excitation by a pump pulse. Here, we report a theoretical and computational investigation of the origin of phonon decoherence within a first-principles many-body framework. We derive quantum kinetic equations for the dynamics of coherent phonons by explicitly accounting for dissipation processes induced by electron-phonon and phonon-phonon interactions. The decoherence rate and frequency renormalization are formulated in terms of the nonequilibrium phonon self-energy, providing a framework amenable for ab initio calculations. To validate this approach, we conduct a first-principles study of phonon decoherence for the elemental semimetals antimony and bismuth. The robust agreement with available temperature- and fluence-dependent experimental data confirms the accuracy of our theoretical and computational framework. More generally, our findings reveal that either electron-phonon or phonon-phonon coupling can prevail in determining the decoherence time, depending on the temperature and driving conditions. Overall, this work fills a critical gap in the theoretical understanding of phonon decoherence, providing a predictive framework for determining the timescales of light-induced structural dynamics in driven solids.

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Phys. Rev. B 112, 245111– Published 3 December, 2025
  • Received 3 February 2025
  • Revised 3 July 2025
  • Accepted 10 November 2025
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