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Status | 已發表Published |
Ab initio self-consistent many-body theory of polarons at all couplings | |
Lafuente-Bartolome, Jon1,2; Lian, Chao1,2; Sio, Weng Hong3; Gurtubay, Idoia G.4,5,6; Eiguren, Asier4,5,6; Giustino, Feliciano1,2 | |
2022-08-15 | |
Source Publication | Physical Review B |
ISSN | 2469-9950 |
Volume | 106Issue:7Pages:075119 |
Abstract | We present a theoretical framework to describe polarons from first principles within a many-body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the phonon-mediated self-energy is composed by two distinct terms. One term is the Fan-Migdal self-energy and describes dynamic electron-phonon processes, the other term is a contribution to the self-energy originating from the static displacements of the atomic nuclei in the polaronic ground state. The lowest-order approximation to the present theory yields the standard many-body perturbation theory approach to electron-phonon interactions in the limit of large polarons, and the ab initio polaron equations introduced [Sio et al., Phys. Rev. B 99, 235139 (2019)2469-995010.1103/PhysRevB.99.235139; Phys. Rev. Lett. 122, 246403 (2019)0031-900710.1103/PhysRevLett.122.246403] in the limit of small polarons. A practical recipe to implement the present unifying formalism in first-principles calculations is outlined. We apply our method to the Fröhlich model, and obtain remarkably accurate polaron energies at all couplings, in line with Feynman's polaron theory and diagrammatic Monte Carlo calculations. We also recover the well-known results of Fröhlich and Pekar at weak and strong coupling, respectively. The present approach enables predictive many-body calculations of polarons in real materials at all couplings. |
DOI | 10.1103/PhysRevB.106.075119 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Materials Science ; Physics |
WOS Subject | Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
WOS ID | WOS:000896617800005 |
Scopus ID | 2-s2.0-85136194568 |
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. Ab initio self-consistent many-body theory of polarons at all couplings[J]. Physical Review B, 2022, 106(7), 075119. |
APA | Lafuente-Bartolome, Jon., Lian, Chao., Sio, Weng Hong., Gurtubay, Idoia G.., Eiguren, Asier., & Giustino, Feliciano (2022). Ab initio self-consistent many-body theory of polarons at all couplings. Physical Review B, 106(7), 075119. |
MLA | Lafuente-Bartolome, Jon,et al."Ab initio self-consistent many-body theory of polarons at all couplings".Physical Review B 106.7(2022):075119. |
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