Band energy; Condensed matter; Degenerate electrons; Electrical resistances; Electron bands; Energy correction; High-throughput analysis; Optical spectrum; Polar materials; Polaron models; Modeling and Simulation; Materials Science (all); Mechanics of Materials; Computer Science Applications; General Materials Science
Abstract :
[en] The electron–phonon interaction is central to condensed matter, e.g. through electrical resistance, superconductivity or the formation of polarons, and has a strong impact on observables such as band gaps or optical spectra. The most common framework for band energy corrections is the Fröhlich model, which often agrees qualitatively with experiments in polar materials, but has limits for complex cases. A generalized version includes anisotropic and degenerate electron bands, and multiple phonons. In this work, we identify trends and outliers for the Fröhlich models on 1260 materials. We test the limits of the Fröhlich models and their perturbative treatment, in particular the large polaron hypothesis. Among our extended dataset most materials host perturbative large polarons, but there are many instances that are non-perturbative and/or localize on distances of a few bond lengths. We find a variety of behaviors, and analyze extreme cases with huge zero-point renormalization using the first-principles Allen-Heine-Cardona approach.
Research Center/Unit :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
de Melo, Pedro Miguel M. C. ; Chemistry Department, Debye Institute for Nanomaterials Science and European Theoretical Spectroscopy Facility, Condensed Matter and Interfaces, Utrecht University, Utrecht, Netherlands ; Nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy Facility, Université de Liège, Liège, Belgium
de Abreu, Joao C. ; Nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy Facility, Université de Liège, Liège, Belgium
Guster, Bogdan ; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Louvain-la-Neuve, Belgium
Giantomassi, Matteo ; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Louvain-la-Neuve, Belgium
Zanolli, Zeila ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; Chemistry Department, Debye Institute for Nanomaterials Science and European Theoretical Spectroscopy Facility, Condensed Matter and Interfaces, Utrecht University, Utrecht, Netherlands
Gonze, Xavier ; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Louvain-la-Neuve, Belgium
Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
High-throughput analysis of Fröhlich-type polaron models
Publication date :
December 2023
Journal title :
npj Computational Materials
eISSN :
2057-3960
Publisher :
Nature Research
Volume :
9
Issue :
1
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
This work has been supported by the Fonds de la Recherche Scientifique (FRS-FNRS Belgium) through the PdR Grant No. T.0103.19 - ALPS, and by the Federal government of Belgium through the EoS Project ID 40007525. ZZ and PMMCM acknowledge financial support by the Netherlands Sector Plan program 2019-2023 and the research program “Materials for the Quantum Age” (QuMAt, registration number 024.005.006), part of the Gravitation program of the Dutch Ministry of Education, Culture and Science (OCW). This project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No. 951786 - NOMAD CoE. Computational resources have been provided by the CISM/UCLouvain and the CECI funded by the FRS-FNRS Belgium under Grant No. 2.5020.11, as well as the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, funded by the Walloon Region under grant agreement No. 1117545. We acknowledge a PRACE award granting access to MareNostrum4 at Barcelona Supercomputing Center (BSC), Spain (OptoSpin project id. 2020225411). Moreover, we also acknowledge a PRACE Tier-1 award in the DECI-16 call for project REM-EPI on Archer and Archer2 EPCC in Edinburgh. This work was sponsored by NWO-Domain Science for the use of supercomputer facilities.
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