Beyond-quasiparticles transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions

DOI

This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Beyond-quasiparticles transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions." We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles \scGD method, we calculate spectral functions with nonperturbative effects such as broadening, satellites, and energy-dependent renormalization. We show that the \scGD spectral functions outperform one-shot \GD and cumulant approximations in model Hamiltonians and real materials, eliminating unphysical spectral kinks and correctly predicting the phonon emission continuum. Building on this, we introduce the self-consistent ladder formalism for transport, which captures vertex corrections due to electron-phonon interactions. This approach unifies and improves upon the two state-of-the-art approaches for first-principles phonon-limited transport: the bubble approximation and the Boltzmann transport equation. Moreover, as a charge-conserving approximation, it enables consistent calculations of the optical conductivity and dielectric function. We validate the developed method against numerically exact results for model Hamiltonians and apply it to real materials. Our results show quantitative agreement with the experimental dc conductivities in intrinsic semiconductors Si and ZnO and the SrVO$_3$ metal, as well as excellent agreement with the experimental THz optical and dielectric properties of Si and ZnO. This work unifies first-principles and many-body approaches for studying transport, opening new directions for applying many-body theory to materials with strong electron-phonon interactions.

Identifier
DOI https://doi.org/10.24435/materialscloud:zy-v1
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:6f-s4
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2725
Provenance
Creator Lihm, Jae-Mo; Poncé, Samuel
Publisher Materials Cloud
Contributor Lihm, Jae-Mo; Poncé, Samuel
Publication Year 2025
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 info:eu-repo/semantics/other
Format text/plain; application/x-tar; application/gzip; text/markdown
Discipline Materials Science and Engineering