English

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$_3$

Materials Science 2019-05-15 v2

Abstract

We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the GWGW method. This approach, named GWGW perturbation theory (GWGWPT), is applied to calculate the electron-phonon (ee-ph) interactions with the full inclusion of the GWGW non-local, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, GWGWPT gives access to ee-ph matrix elements at the GWGW 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 GWGWPT by studying the ee-ph coupling and superconductivity in Ba0.6_{0.6}K0.4_{0.4}BiO3_3. We show that many-electron correlations significantly enhance the ee-ph interactions for states near the Fermi surface, and explain the observed high superconductivity transition temperature of Ba0.6_{0.6}K0.4_{0.4}BiO3_3 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}
}