Electron-phonon coupling in the C-60 fullerene within the many-body GW approach

Article

关键词: GREENS-FUNCTION;    DOPED C-60;    SUPERCONDUCTIVITY;    SEMICONDUCTORS;    FULLERIDES;    EXCHANGE;   

DOI  :  10.1103/PhysRevB.84.155104

来源: SCIE

【 摘 要 】

We study the electron-phonon coupling in the C-60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t(1u) 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 V-ep with respect to the LDA value. The calculated GW value for the contribution from the H-g 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.

【 授权许可】

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