Article (Scientific journals)
First-principles description of the exciton-phonon interaction: A cumulant approach
Cudazzo, Pier Luigi
2020In Physical Review. B, 102, p. 045136
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Keywords :
Many body perturbation theory; exciton-phonon interaction
Abstract :
[en] Electron-phonon coupling leads to intriguing effects in the spectra of materials. Current approximations to calculate spectra most often describe this coupling insufficiently. Starting from basic equations of many-body perturbation theory, we derived a cumulant formulation for neutral excitation spectra that contains excitonic effects and the coupling between excitons and phonons. The cumulant approach allows us to include dynamical effects arising from the electron-phonon coupling in a simple and intuitive way. It can be implemented as a postprocessing of state-of-the-art GW-plus-Bethe-Salpeter calculation of excitonic states and a density functional perturbation theory calculation of phonons and electron-phonon coupling. We demonstrate that, in order to obtain a consistent treatment of exciton-phonon coupling, diagrams have to be taken into account that can be neglected when the effect of lattice vibrations is treated in a static or quasistatic approximation. From the application of this approach to a model system, we analyzed the main features of the exciton-phonon interaction and provided a general picture of their link with the properties of materials such as exciton mass and exciton Bohr radius.
Disciplines :
Physics
Author, co-author :
Cudazzo, Pier Luigi ;  University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
External co-authors :
no
Language :
English
Title :
First-principles description of the exciton-phonon interaction: A cumulant approach
Publication date :
23 July 2020
Journal title :
Physical Review. B
ISSN :
2469-9969
Publisher :
American Physical Society, College Park, United States - Maryland
Volume :
102
Pages :
045136
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
Available on ORBilu :
since 23 November 2020

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