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High-throughput analysis of Fröhlich-type polaron models

npj Computational Materials 2023年第1期9卷 817-829页

作者： Pedro Miguel M.C.de Melo Joao C.de Abreu Bogdan Guster Matteo Giantomassi Zeila Zanolli xavier gonze Matthieu J.Verstraete Chemistry Department Debye 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 Facility Universitéde LiègeB-4000 LiègeBelgium UCLouvain Institute of Condensed Matter and Nanosciences(IMCN)Chemin desÉtoiles 8B-1348 Louvain-la-NeuveBelgium

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.

关键词： materials polaron correction

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Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap

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npj Computational Materials 2020年第1期6卷 297-304页

作者： Anna Miglio Véronique Brousseau-Couture Emile Godbout Gabriel Antonius Yang-Hao Chan Steven G.Louie Michel Côté Matteo Giantomassi xavier gonze Institute of Condensed Matter and Nanosciences UCLouvainB-1348 Louvain-la-NeuveBelgium Département de Physique et Regroupement Québécois sur les Matériaux de Pointe Universitéde MontrealC.P.6128Succursale Centre-VilleMontréal H3C 3J7Canada Department of Physics University of California at BerkeleyBerkeleyCA 94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Département de Chimie Biochimie et PhysiqueInstitut de recherche sur l’hydrogèneUniversitédu QuébecàTrois-RivièresTrois-Rivières G8Z 4M3Canada Skolkovo Institute of Science and Technology Skolkovo Innovation CenterNobel St.3Moscow 143026Russia

Electronic and optical properties of materials are affected by atomic motion through the electron–phonon interaction:not only band gaps change with temperature,but even at absolute zero temperature,zero-point motion causes band-gap *** present a large-scale first-principles evaluation of the zero-point renormalization of band edges beyond the adiabatic *** materials with light elements,the band gap renormalization is often larger than 0.3 eV,and up to 0.7 *** effect cannot be ignored if accurate band gaps are *** infrared-active materials,global agreement with available experimental data is obtained only when non-adiabatic effects are taken into *** even dominate zero-point renormalization for many materials,as shown by a generalized Fröhlich model that includes multiple phonon branches,anisotropic and degenerate electronic extrema,whose range of validity is established by comparison with first-principles results.

关键词： adiabatic renormalization phonon

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