Combining electron-phonon and dynamical mean-field theory calculations of correlated materials: Transport in the correlated metal Sr2RuO4

TY - JOUR

T1 - Combining electron-phonon and dynamical mean-field theory calculations of correlated materials

T2 - Transport in the correlated metal Sr2RuO4

AU - Abramovitch, David J.

AU - Zhou, Jin Jian

AU - Mravlje, Jernej

AU - Georges, Antoine

AU - Bernardi, Marco

N1 - Publisher Copyright: © 2023 American Physical Society.

PY - 2023/8

Y1 - 2023/8

N2 - 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 Sr2RuO4. 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 ∼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 kBT, whereas e-ph interactions are associated with scattering rates lower than kBT. 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.

AB - 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 Sr2RuO4. 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 ∼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 kBT, whereas e-ph interactions are associated with scattering rates lower than kBT. 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.

UR - https://www.scopus.com/pages/publications/85171764531

U2 - 10.1103/PhysRevMaterials.7.093801

DO - 10.1103/PhysRevMaterials.7.093801

M3 - Article

AN - SCOPUS:85171764531

SN - 2475-9953

VL - 7

JO - Physical Review Materials

JF - Physical Review Materials

IS - 9

M1 - 093801

ER -