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

被引：86

作者：

Faber, Carina ^{[1
,2
,3
]}

Janssen, Jonathan Laflamme ^{[4
]}

Cote, Michel ^{[4
]}

Runge, E. ^{[3
]}

Blase, X. ^{[1
,2
]}

机构：

[1] CNRS, Inst Neel, F-38042 Grenoble 09, France

[2] Univ Grenoble 1, F-38042 Grenoble 09, France

[3] Tech Univ Ilmenau, Inst Phys, D-98693 Ilmenau, Germany

[4] Univ Montreal, Dept Phys & Regroupement Quebecois Mat Pointe RQM, Montreal, PQ H3C 317, Canada

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 15期

基金：

加拿大自然科学与工程研究理事会;

关键词：

GREENS-FUNCTION; DOPED C-60; SUPERCONDUCTIVITY; SEMICONDUCTORS; FULLERIDES; EXCHANGE;

D O I：

10.1103/PhysRevB.84.155104

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：5

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