Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions

Abstract

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.

20 pages and 10 figures

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Cited by in corpus (7)

• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Variational first-principles approach to self-trapped polarons
• Strong long-wavelength electron-phonon coupling in Ta${}_2$Ni(Se,S)${}_5$
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling