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Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization
Lafuente-Bartolome, Jon1,2; Lian, Chao1,2; Sio, Weng Hong3; Gurtubay, Idoia G.4,5,6; Eiguren, Asier4,5,6; Giustino, Feliciano1,2
2022-08-09
Source PublicationPhysical Review Letters
ISSN0031-9007
Volume129Issue:7Pages:076402
Abstract

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green's function theory of band structure renormalization that incorporates localization and self-trapping. We show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

DOI10.1103/PhysRevLett.129.076402
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000860442600007
PublisherAmerican Physical Society
Scopus ID2-s2.0-85136165682
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorGiustino, Feliciano
Affiliation1.Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, 78712, United States
2.Department of Physics, The University of Texas at Austin, Austin, 78712, United States
3.Institute of Applied Physics and Materials Engineering, University of Macau, 999078, Macao
4.Fisika Saila, University of the Basque Country UPV/EHU, Bilbao, Basque Country, 48080, Spain
5.Donostia International Physics Center (DIPC), Donostia-San Sebastián, Paseo Manuel de Lardizabal 4, 20018, Spain
6.EHU Quantum Center, University of the Basque Country UPV/EHU, Leioa, Barrio Sarriena, s/n, Biscay, 48940, Spain
Recommended Citation
GB/T 7714
Lafuente-Bartolome, Jon,Lian, Chao,Sio, Weng Hong,et al. Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization[J]. Physical Review Letters, 2022, 129(7), 076402.
APA Lafuente-Bartolome, Jon., Lian, Chao., Sio, Weng Hong., Gurtubay, Idoia G.., Eiguren, Asier., & Giustino, Feliciano (2022). Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization. Physical Review Letters, 129(7), 076402.
MLA Lafuente-Bartolome, Jon,et al."Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization".Physical Review Letters 129.7(2022):076402.
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