Fr\"ohlich electron-phonon vertex from first principles

TL;DR

This paper introduces a first-principles method to calculate the electron-phonon vertex in polar materials, accounting for anisotropy and multiple phonon branches, improving predictions of electronic properties.

Contribution

It generalizes the Fr"ohlich vertex to anisotropic, multi-phonon systems and integrates with Wannier function interpolation for enhanced first-principles calculations.

Findings

Polar vertex reduces electron lifetimes in TiO₂.

Enhances anisotropy of electron-phonon coupling.

Enables ab initio calculations of mobilities and pairing.

Abstract

We develop a method for calculating the electron-phonon vertex in polar semiconductors and insulators from first principles. The present formalism generalizes the Fr\"ohlich vertex to the case of anisotropic materials and multiple phonon branches, and can be used either as a post-processing correction to standard electron-phonon calculations, or in conjunction with {\it ab initio} interpolation based on maximally localized Wannier functions. We demonstrate this formalism by investigating the electron-phonon interactions in anatase TiO$_2$, and show that the polar vertex significantly reduces the electron lifetimes and enhances the anisotropy of the coupling. The present work enables {\it ab initio} calculations of carrier mobilities, lifetimes, mass enhancement, and pairing in polar materials.