Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and verification of first-principles codes

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.

Identifier
Source https://archive.materialscloud.org/record/2024.169
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2417
Provenance
Creator Poncé, Samuel; Lihm, Jae-Mo; Park, Cheol-Hwan
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering