Electron-Phonon Coupling in Correlated Metals: A Dynamical Mean-Field Theory Study

TL;DR

This study develops a method combining density functional theory and dynamical mean-field theory to accurately calculate electron-phonon coupling in strongly correlated metals, revealing how correlations affect specific phonon modes and electron scattering.

Contribution

It introduces a novel computational approach to evaluate electron-phonon coupling in correlated materials beyond traditional band theory methods.

Findings

Correlation enhances coupling to Jahn-Teller phonons in SrVO3.

Correlation modestly affects coupling to breathing phonons in CaCuO2.

Electronic correlations significantly influence phonon lifetimes and scattering processes.

Abstract

Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly correlated materials. Here we define and calculate a version of the EPC applicable beyond band theory by combining first principles density functional theory plus dynamical mean-field theory with finite difference phonon perturbations, presenting results for several representative phonon modes in two materials of interest. In the three-orbital correlated metal SrVO$_3$, we find that intra-V-$t_{2g}$ band correlation significantly increases the coupling of these electrons to a Jahn-Teller phonon mode that splits the degenerate orbital energies, while slightly reducing the coupling associated with a breathing phonon that couples to the charge on each V atom. In the infinite layer cuprate CaCuO$_2$, we find that local correlation within the $d_{x^2-y^2}$ orbital derived band has a modest effect on coupling of near-Fermi surface electrons to optical breathing modes. In both cases, the interaction correction to the electron-phonon coupling predicted by dynamical mean-field theory has a significant dependence on the electronic frequency, arising from a lattice-distortion dependence of the correlated electron dynamics, showing the inadequacy of the simple picture in which correlations change static local susceptibilities. We also show that the electron-phonon scattering and phonon lifetimes associated with these phonon modes are modified by the electronic correlation. Our findings shed light on the material- and mode-specific role of dynamical electronic correlation in electron-phonon coupling and highlight the importance of developing efficient computational methods for treating electron-phonon coupling in correlated materials.