Residential College | false |
Status | 已發表Published |
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 Publication | Physical Review Letters |
ISSN | 0031-9007 |
Volume | 129Issue: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. |
DOI | 10.1103/PhysRevLett.129.076402 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Physics |
WOS Subject | Physics, Multidisciplinary |
WOS ID | WOS:000860442600007 |
Publisher | American Physical Society |
Scopus ID | 2-s2.0-85136165682 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING |
Corresponding Author | Giustino, Feliciano |
Affiliation | 1.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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