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arxiv: 1902.06212 · v2 · pith:QJOBEABDnew · submitted 2019-02-17 · ❄️ cond-mat.mtrl-sci

Electron-Phonon Coupling from textit{Ab Initio} Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba_(1-x)K_xBiO₃

classification ❄️ cond-mat.mtrl-sci
keywords theoryinteractionssuperconductivitycouplingelectron-phononlinear-responsemethodperturbation
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We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the electron-phonon ($e$-ph) interactions with the full inclusion of the $GW$ non-local, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, $GW$PT gives access to $e$-ph matrix elements at the $GW$ 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 $GW$PT by studying the $e$-ph coupling and superconductivity in Ba$_{0.6}$K$_{0.4}$BiO$_3$. We show that many-electron correlations significantly enhance the $e$-ph interactions for states near the Fermi surface, and explain the observed high superconductivity transition temperature of Ba$_{0.6}$K$_{0.4}$BiO$_3$ as well as its doping dependence.

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