Electron-phonon coupling from<i> ab initio </i>linear-response theory within the <i>GW </i>method: Method and applications to oxide superconductors

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APS March Meeting 2019

Volume 64, Number 2

Monday–Friday, March 4–8, 2019; Boston, Massachusetts

Session L22: Electrons, Phonons, Electron-Phonon Scattering and Phononics III

11:15 AM–2:15 PM, Wednesday, March 6, 2019
BCEC Room: 157C

Sponsoring Units: DCOMP DMP
Chair: Lucas Lindsey

Abstract: L22.00011 : Electron-phonon coupling from ab initio linear-response theory within the GW method: Method and applications to oxide superconductors*

1:39 PM–1:51 PM

Abstract

Presenter:

Zhenglu Li
(Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory)

Authors:

Zhenglu Li
(Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory)

Gabriel Antonius
(Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory)

Meng Wu
(Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory)

Felipe Da Jornada
(Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory)

Steven G. Louie
(Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory)

We present a 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 non-local, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Unlike the frozen-phonon approach, GWPT gives access to e-ph matrix elements at the GW level of all phonons, and the computational cost scales linearly with the number of phonon modes (wavevectors and branches) investigated. We present results of correlation-enhanced superconductivity in Ba_0.6K_0.4BiO₃ and of e-ph physics in other oxide superconductors where many-electron effects are strong.

*This work was supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) as part of the Computational Materials Sciences Program and by the Theory of Materials Program at the Lawrence Berkeley National Laboratory, both funded by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-05CH11231, and by the National Science Foundation under Grant No. DMR-1508412. Computational resources have been provided by NERSC and XSEDE.

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Bulletin of the American Physical Society

APS March Meeting 2019

Volume 64, Number 2

Monday–Friday, March 4–8, 2019; Boston, Massachusetts

Session L22: Electrons, Phonons, Electron-Phonon Scattering and Phononics III

Abstract: L22.00011 : Electron-phonon coupling from ab initio linear-response theory within the GW method: Method and applications to oxide superconductors*

Presenter:

Authors:

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