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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2012

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

Résumé

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.

Dates et versions

hal-00935114 , version 1 (23-01-2014)

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Xavier Blase, Carina Faber, Jonathan Laflamme Janssen, Michel Côté, Erich Runge. Electron-phonon coupling in the C60 fullerene within the many-body GW approach. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 84, pp.115104. ⟨10.1103/PhysRevB.84.155104⟩. ⟨hal-00935114⟩

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