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Title: Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the G W 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 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 nonlocal, 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 (wave vectors and branches) investigated. We demonstrate the capabilities of GW PT by studying the e-ph coupling and superconductivity in Ba 0.6K 0.4BiO 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 0.6K 0.4BiO 3 as well as its doping dependence.

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1527180
Alternate Identifier(s):
OSTI ID: 1511876
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 122; Journal Issue: 18; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Li, Zhenglu, Antonius, Gabriel, Wu, Meng, da Jornada, Felipe H., and Louie, Steven G. Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3. United States: N. p., 2019. Web. doi:10.1103/PhysRevLett.122.186402.
Li, Zhenglu, Antonius, Gabriel, Wu, Meng, da Jornada, Felipe H., & Louie, Steven G. Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3. United States. doi:10.1103/PhysRevLett.122.186402.
Li, Zhenglu, Antonius, Gabriel, Wu, Meng, da Jornada, Felipe H., and Louie, Steven G. Wed . "Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3". United States. doi:10.1103/PhysRevLett.122.186402.
@article{osti_1527180,
title = {Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the GW Method: Correlation-Enhanced Interactions and Superconductivity in Ba1-xKxBiO3},
author = {Li, Zhenglu and Antonius, Gabriel and Wu, Meng and da Jornada, Felipe H. and Louie, Steven G.},
abstractNote = {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 nonlocal, 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 (wave vectors and branches) investigated. We demonstrate the capabilities of GW PT 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.},
doi = {10.1103/PhysRevLett.122.186402},
journal = {Physical Review Letters},
number = 18,
volume = 122,
place = {United States},
year = {2019},
month = {5}
}

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Works referenced in this record:

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