Electron-phonon coupling in the C60 fullerene within the many-body GW approach

Faber, Carina;Laflamme Janssen, Jonathan;Côté, Michel;Runge;Blase, Xavier
(2011) Physical Review B — Vol. 84, n° 15, p. 155104 (2011)

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Authors
  • Faber, CarinaInstitut Néel, CNRS
    Author
  • Laflamme Janssen, JonathanUCLouvain
    Author
  • Côté, MichelUniversité de Montréal
    Author
  • RungeInstitut fur Physik, Technische Universitat Ilmenau
    Author
  • Blase, XavierInstitut Néel, CNRS
    Author
Abstract
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u threefold electronic state which is relevant for the superconducting transition in electron-doped fullerides. It is shown that the strength of the coupling is significantly enhanced as compared to standard density functional theory calculations with (semi)local functionals, with a 48% increase of the electron-phonon potential Vep with respect to the LDA value. The calculated GW value for the contribution from the Hg modes of 93 meV comes within 4% of the most recent experimental values. The present results call for a reinvestigation of previous density functional based calculations of electron-phonon coupling in covalent systems in general.
Affiliations
  • CNRSInstitut Néel

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Faber, C., Laflamme Janssen, J., Côté, M., Runge, & Blase, X. (2011). Electron-phonon coupling in the C60 fullerene within the many-body GW approach. Physical Review B, 84(15), 155104. https://doi.org/10.1103/PhysRevB.84.155104 (Original work published 2011)