Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr2_2RuO4_4

preprint2023arXivOpen access

Abstract

Electron-electron (ee-ee) and electron-phonon (ee-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 ee-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of ee-ee and ee-ph interactions in correlated materials. We compute the ee-ph self-energy using the DMFT electron Green's function, and combine it with the ee-ee 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 ee-ph and ee-ee contributions to the resistivity and spectral functions in the correlated metal Sr2_2RuO4_4. In this material, our results show that ee-ee interactions dominate transport and spectral broadening in the temperature range we study (50−-310~K), while ee-ph interactions are relatively weak and account for only ∼\sim10\% of the experimental resistivity. We also compute effective scattering rates, and find that the ee-ee interactions result in scattering several times greater than the Planckian value kBTk_BT, whereas ee-ph interactions are associated with scattering rates lower than kBTk_BT. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with ee-ph interactions in a consistent way, advancing quantitative studies of correlated materials.

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