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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 PublicationPhysical Review B
ISSN2469-9950
Volume106Issue: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.

DOI10.1103/PhysRevB.106.075119
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000896617800005
Scopus ID2-s2.0-85136194568
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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. 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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