Non-perturbative self-consistent electron-phonon spectral functions and transport

DOI

This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Non-perturbative self-consistent electron-phonon spectral functions and transport." Electron-phonon coupling often dominates the electron spectral functions and transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a first-principles theoretical and computational framework. Here, we present a self-consistent theory and implementation for the non-perturbative calculations of spectral functions and conductivity due to electron-phonon coupling. Applying this method to monolayer InSe, we demonstrate that self-consistency qualitatively affects the spectral function and transport properties compared to state-of-the-art one-shot calculations and allow one to reconcile experimental angle-resolved photoemission experiments. The developed method can be widely applied to materials with dominant electron-phonon coupling at moderate computational cost.

Identifier
DOI https://doi.org/10.24435/materialscloud:k1-rt
Related Identifier https://doi.org/10.48550/arXiv.2501.00468
Related Identifier https://doi.org/10.1103/PhysRevLett.134.186401
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:y8-63
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2515
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/markdown; application/x-tar; text/plain
Discipline Materials Science and Engineering