Nonperturbative self-consistent electron-phonon spectral functions and transport
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| Format: | Preprint |
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2024
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| _version_ | 1866913830868615168 |
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| author | Lihm, Jae-Mo Poncé, Samuel |
| author_facet | Lihm, Jae-Mo Poncé, Samuel |
| contents | Electron-phonon coupling often dominates the electron spectral functions and carrier transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a first-principles theoretical and computational framework. Here, we present a self-consistent theory and implementation for the nonperturbative calculations of spectral functions and conductivity due to electron-phonon coupling. Applying this method to monolayer InSe, we demonstrate that self-consistency qualitatively affects the spectral function and transport properties compared to state-of-the-art one-shot calculations and allows one to reconcile calculations with angle-resolved photoemission experiments. The developed method can be widely applied to materials with dominant electron-phonon coupling at a moderate computational cost. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2501_00468 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Nonperturbative self-consistent electron-phonon spectral functions and transport Lihm, Jae-Mo Poncé, Samuel Materials Science Electron-phonon coupling often dominates the electron spectral functions and carrier transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a first-principles theoretical and computational framework. Here, we present a self-consistent theory and implementation for the nonperturbative calculations of spectral functions and conductivity due to electron-phonon coupling. Applying this method to monolayer InSe, we demonstrate that self-consistency qualitatively affects the spectral function and transport properties compared to state-of-the-art one-shot calculations and allows one to reconcile calculations with angle-resolved photoemission experiments. The developed method can be widely applied to materials with dominant electron-phonon coupling at a moderate computational cost. |
| title | Nonperturbative self-consistent electron-phonon spectral functions and transport |
| topic | Materials Science |
| url | https://arxiv.org/abs/2501.00468 |