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Published July 3, 2023 | Version v2
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Phonon self-energy corrections: To screen, or not to screen

  • 1. U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany
  • 2. Institute of Physics, HR-10000 Zagreb, Croatia
  • 3. I. Institute of Theoretical Physics, University of Hamburg, D-22607 Hamburg, Germany
  • 4. The Hamburg Centre for Ultrafast Imaging, D-22761 Hamburg, Germany
  • 5. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 6. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 7. Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, BE-1348 Louvain-la-Neuve, Belgium

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Description

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections to the phonon self-energy arising from the low-energy electrons. The exact self-energy involves a product of a bare and a screened electron-phonon vertex [Rev. Mod. Phys. 89, 015003 (2017)]; still, calculations often employ two adiabatically screened vertices, which have been proposed as a reliable approximation for self-energy differences [Phys. Rev. B 82, 165111 (2010)]. We assess the accuracy of both approaches in estimating the phonon spectral functions of model Hamiltonians and the adiabatic low-temperature phonon dispersions of monolayer TaS₂ and doped MoS₂. We find that the approximate method yields excellent corrections at low computational cost, due to its designed error cancellation to first order, while using a bare vertex could in principle improve these results but is challenging in practice. We offer an alternative strategy based on downfolding to partially screened phonons and interactions [Phys. Rev. B 92, 245108 (2015)]. This is a natural scheme to include electron-electron interactions and tackle phonons in strongly correlated materials and the frequency dependence of the electron-phonon vertex. This record contains (i) a patch for the PHonon and EPW codes of Quantum ESPRESSO, (ii) the Python scripts and data necessary to create all figures shown in our paper, (iii) a minimal working example of the optimization of quadrupole tensors, and (iv) the Quantum ESPRESSO input files we have used.

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References

Preprint (Preprint where the data is discussed)
J. Berges, N. Girotto, T. Wehling, N. Marzari, S. Poncé, arXiv:2212.11806 (2022), doi: 10.48550/arXiv.2212.11806