Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr$_2$RuO$_4$
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| Format: | Preprint |
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2023
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| _version_ | 1866911746965372928 |
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| author | Abramovitch, David J. Zhou, Jin-Jian Mravlje, Jernej Georges, Antoine Bernardi, Marco |
| author_facet | Abramovitch, David J. Zhou, Jin-Jian Mravlje, Jernej Georges, Antoine Bernardi, Marco |
| contents | Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles $e$-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of $e$-$e$ and $e$-ph interactions in correlated materials. We compute the $e$-ph self-energy using the DMFT electron Green's function, and combine it with the $e$-$e$ self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the $e$-ph and $e$-$e$ contributions to the resistivity and spectral functions in the correlated metal Sr$_2$RuO$_4$. In this material, our results show that $e$-$e$ interactions dominate transport and spectral broadening in the temperature range we study (50$-$310~K), while $e$-ph interactions are relatively weak and account for only $\sim$10\% of the experimental resistivity. We also compute effective scattering rates, and find that the $e$-$e$ interactions result in scattering several times greater than the Planckian value $k_BT$, whereas $e$-ph interactions are associated with scattering rates lower than $k_BT$. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with $e$-ph interactions in a consistent way, advancing quantitative studies of correlated materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2304_06771 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr$_2$RuO$_4$ Abramovitch, David J. Zhou, Jin-Jian Mravlje, Jernej Georges, Antoine Bernardi, Marco Materials Science Strongly Correlated Electrons Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles $e$-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of $e$-$e$ and $e$-ph interactions in correlated materials. We compute the $e$-ph self-energy using the DMFT electron Green's function, and combine it with the $e$-$e$ self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the $e$-ph and $e$-$e$ contributions to the resistivity and spectral functions in the correlated metal Sr$_2$RuO$_4$. In this material, our results show that $e$-$e$ interactions dominate transport and spectral broadening in the temperature range we study (50$-$310~K), while $e$-ph interactions are relatively weak and account for only $\sim$10\% of the experimental resistivity. We also compute effective scattering rates, and find that the $e$-$e$ interactions result in scattering several times greater than the Planckian value $k_BT$, whereas $e$-ph interactions are associated with scattering rates lower than $k_BT$. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with $e$-ph interactions in a consistent way, advancing quantitative studies of correlated materials. |
| title | Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr$_2$RuO$_4$ |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2304.06771 |