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

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 sig...

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012, Vol.84
Hauptverfasser: Blase, Xavier, Faber, Carina, Laflamme Janssen, Jonathan, Côté, Michel, Runge, Erich
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.84.155104