<i>Ab Initio</i> Electron-Phonon Interactions in Correlated Electron Systems

Abstract

Electron-phonon ($e\text{\ensuremath{-}}\mathrm{ph}$) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of $e\text{\ensuremath{-}}\mathrm{ph}$ interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable $e\text{\ensuremath{-}}\mathrm{ph}$ calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of $e\text{\ensuremath{-}}\mathrm{ph}$ interactions in CES, using the framework of Hubbard-corrected density functional theory ($\mathrm{DFT}+U$) and its linear response extension ($\mathrm{DFPT}+U$), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its $e\text{\ensuremath{-}}\mathrm{ph}$ interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged $e\text{\ensuremath{-}}\mathrm{ph}$ interactions, $\mathrm{DFPT}+U$ is shown to remove the divergences and properly account for the long-range Fr\"ohlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of $e\text{\ensuremath{-}}\mathrm{ph}$ interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.