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

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Faber, Carina [Institut Néel, CNRS] Laflamme Janssen, Jonathan [UCL] Côté, Michel [Université de Montréal] Runge [Institut fur Physik, Technische Universitat Ilmenau] Blase, Xavier [Institut Néel, CNRS]

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2011
Language Anglais
Journal information "Physical Review B" - Vol. 84, no.15, p. 155104 (2011)
Peer reviewed yes
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation CNRS - Institut Néel
Links
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Bibliographic reference Faber, Carina ; Laflamme Janssen, Jonathan ; Côté, Michel ; Runge ; Blase, Xavier. Electron-phonon coupling in the C60 fullerene within the many-body GW approach. In: Physical Review B, Vol. 84, no.15, p. 155104 (2011)
Permanent URL http://hdl.handle.net/2078/154164