Jae-Mo Lihm^1*, Samuel Poncé^1*

1 European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Etoiles 8, B-1348 Louvain-la-Neuve, Belgium

* Corresponding authors emails: jaemo.lihm@gmail.com, samuel.ponce@uclouvain.be

DOI10.24435/materialscloud:k1-rt [version v1]

Publication date: Mar 19, 2025

How to cite this record

Jae-Mo Lihm, Samuel Poncé, Non-perturbative self-consistent electron-phonon spectral functions and transport, Materials Cloud Archive 2025.45 (2025), https://doi.org/10.24435/materialscloud:k1-rt

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
files.tar MD5md5:3cd27ff331cd856e33b0867937365219	65.8 MiB	Input and output files, source code, and run scripts for the calculations.
data.tar MD5md5:717bc78f5892c5ab2ef32d9cfdf9484c	1.3 GiB	Raw output of the calculation. Can be used to regenerate the plots.
README.txt MD5md5:1fa7affaa08fe6204d9e585a53b43759	1.6 KiB	Details of the files.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

electron-phonon coupling Wannier functions transport electronic structure