Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1−xKxBiO3
Zhenglu Li, Gabriel Antonius, Meng Wu, Felipe H. da Jornada, Steven G. Louie
DOI 10.1103/PhysRevLett.122.186402 · Physical Review Letters
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Abstract
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 (GWPT), is applied to calculate the electron-phonon (e−ph) interactions with the full inclusion of the GW nonlocal, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, GWPT 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 (wave vectors and branches) investigated. We demonstrate the capabilities of GWPT by studying the e−ph coupling and superconductivity in Ba0.6K0.4BiO3. 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 Ba0.6K0.4BiO3 as well as its doping dependence.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ba0.6K0.4BiO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | Pressure not reported | unknown |
| Ba0.6K0.4BiO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 28.5 | Pressure not reported | unknown |
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