High-throughput analysis of Fröhlich-type polaron models
作者机构：Chemistry DepartmentDebye Institute for Nanomaterials Science and European Theoretical Spectroscopy FacilityCondensed Matter and InterfacesUtrecht UniversityPO Box 80.0003508 TA UtrechtThe Netherlands Nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy FacilityUniversitéde LiègeB-4000 LiègeBelgium UCLouvainInstitute of Condensed Matter and Nanosciences(IMCN)Chemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium
出 版 物：《npj Computational Materials》 (计算材料学（英文）)
年 卷 期：2023年第9卷第1期
页 面：817-829页
核心收录：
基 金：This work has been supported by the Fonds de la Recherche Scientifique(FRS-FNRS Belgium)through the PdR Grant No.T.0103.19-ALPS the Federal government of Belgium through the EoS Project ID 40007525.ZZ PMMCM acknowledge financial support by the Netherlands Sector Plan program 2019-2023 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
主 题：materials polaron correction
摘 要：The electron–phonon interaction is central to condensed matter,*** electrical resistance,superconductivity or the formation of polarons,and has a strong impact on observables such as band gaps or optical *** 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 *** this work,we identify trends and outliers for the Fröhlich models on 1260 *** test the limits of the Fröhlich models and their perturbative treatment,in particular the large polaron *** 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 *** find a variety of behaviors,and analyze extreme cases with huge zero-point renormalization using the first-principles Allen-Heine-Cardona approach.
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