Quantitative DFT+DMFT description of spectra and transport in the moderately correlated metal SrVO${}_3$

Abstract

A quantitative, material-specific account of spectral and transport properties remains a central challenge in the theory of strongly correlated materials. Combining density functional theory with dynamical mean-field theory (DFT+DMFT) has proven to be a powerful approach for treating electron correlation effects and material specificity on an equal footing. Here, we examine the single-particle spectra and the dc and optical conductivity of SrVO${}_3$, a prototypical, moderately correlated metal, within this framework. The degenerate $t_{2g}$ active space of SrVO${}_3$, together with its well-established Fermi-liquid behavior, admits an effective-mass description governed by a single quasiparticle weight, yielding a nearly universal picture of the low-frequency, low-temperature regime. Employing a computationally efficient, real-frequency multi-orbital iterative perturbation theory (MO-IPT) impurity solver, we find reasonable agreement with experimental measurements of dc resistivity and optical conductivity across the entire experimentally relevant $(\omega ,T)$ range within a single, unified scheme. The agreement is shown to not depend on specific interaction parameters provided the quasiparticle weight is kept constant. These results indicate that, in SrVO${}_3$, the $\mathbf{k}$-dependence of the self-energy may be weak, and vertex corrections may not dominate the dc and optical transport in this material.

19 pages, 13 figures