materialscloud:2024.169
Published October 21, 2024 | Version v1
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Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and verification of first-principles codes

Creators

  • 1. European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium.
  • 2. WEL Research Institute, avenue Pasteur, 6, 1300 Wavre, Belgium.
  • 3. Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea; Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea; and Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea

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Description

Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four first-principles codes: Abinit, Quantum ESPRESSO, EPW, ZG, and three methods: (i) the Allen-Heine-Cardona theory using density functional perturbation theory (DFPT), (ii) the Allen-Heine-Cardona theory using Wannier function perturbation theory (WFPT), and (iii) an adiabatic non-perturbative frozen-phonon method. For these cases, we compute the real and imaginary parts of the electron-phonon self-energy in diamond and BAs, including dipoles and quadrupoles when interpolating. We find excellent agreement between software that implements the same formalism as well as good agreement between the DFPT and WFPT methods. Importantly, we find that the Deybe-Waller term is momentum dependent which impacts the mass enhancement, yielding approximate results when using the Luttinger approximations. Finally, we compare the electron-phonon spectral functions between Abinit and EPW and find excellent agreement even away from the band edges.

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References

Journal reference (Paper in which the data is described)
S. Poncé, J.-M. Lihm, and C.-H. Park, Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions, npj Computational Materials 11, 117 (2025), doi: 10.1038/s41524-025-01587-5

Journal reference (Paper in which the data is described)
S. Poncé, J.-M. Lihm, and C.-H. Park, Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions, npj Computational Materials 11, 117 (2025)

Journal reference (Preprint in which the data is described)
S. Poncé, J.-M. Lihm, and C.-H. Park, Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and Verification of first-principles codes, arXiv (2024), doi: 10.48550/arXiv.2410.14319