Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites

Abstract

While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to low temperatures have seen significantly less development. The case of high-conductivity, moderately correlated materials characterized by low scattering rates is particularly challenging, since exquisite numerical precision of the low-energy electronic structure is required. Recent methodological advancements to density-functional theory combined with dynamical mean-field theory (DFT+DMFT), including adaptive Brillouin-zone integration and numerically precise self-energies, enable a rigorous investigation of electron-electron scattering in such materials. In particular, these tools may be leveraged to perform a robust scattering-rate analysis on both real- and imaginary-frequency axes. Applying this methodology to a subset of ABO${}_3$ perovskite oxides -- SrVO${}_3$, SrMoO${}_3$, PbMoO${}_3$, and SrRuO${}_3$ -- we demonstrate its ability to qualitatively and quantitatively describe electron-electron contributions to the temperature-dependent direct-current resistivity. This combination of numerical techniques offers fundamental insight into the role of electronic correlations in transport phenomena and provides a predictive tool for identifying materials with potential for technological applications.

16 pages, 11 figures

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Cited by in corpus (1)

• Fermi-Liquid $T^2$ Resistivity: Dynamical Mean-Field Theory Meets Experiment