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

ORAL

Abstract

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 Ba0.6K0.4BiO3 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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Presenters

  • Zhenglu Li

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California, Berkeley

Authors

  • Zhenglu Li

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Gabriel Antonius

    • Département de Chimie, Biochimie et Physique, Université du Québec à Trois-Rivières
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics, University of California at Berkeley, California 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 9

  • Meng Wu

    • University of California, Berkeley
    • 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, Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab and University of California, Berkeley

  • Steven G. Louie

    • Physics, UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley
    • Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory