Electron-Phonon Coupling from $\textit{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba$_{1-x}$K$_x$BiO$_3$
Abstract
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the method. This approach, named perturbation theory (PT), is applied to calculate the electron-phonon (-ph) interactions with the full inclusion of the non-local, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, PT gives access to -ph matrix elements at the level for all phonons and scattering processes, and the computational cost scales linearly with the number of phonon modes (wavevectors and branches) investigated. We demonstrate the capabilities of PT by studying the -ph coupling and superconductivity in BaKBiO. We show that many-electron correlations significantly enhance the -ph interactions for states near the Fermi surface, and explain the observed high superconductivity transition temperature of BaKBiO as well as its doping dependence.
Keywords
Cite
@article{arxiv.1902.06212,
title = {Electron-Phonon Coupling from $\textit{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba$_{1-x}$K$_x$BiO$_3$},
author = {Zhenglu Li and Gabriel Antonius and Meng Wu and Felipe H. da Jornada and Steven G. Louie},
journal= {arXiv preprint arXiv:1902.06212},
year = {2019}
}