Improvement of C60's calculated electron-phonon coupling using hybrid functional
(2009) APS March Meeting 2009 — Location: Pittsburgh, Pennsylvania, USA (16.March.2009)
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- Abstract
- Superconductivity in doped C60 crystals is generally admitted to be phonon mediated. However, the electron-phonon coupling calculated within density functional theory do not agree with measured values, in contrast to others phonon related properties. This discrepancy hasn't been understood yet. Up to now, only calculations using the local density approximation for the exchange-correlation functional (LDA) were performed. In this study, we demonstrate that using exact-exchange functionals increases the calculated couplings, bringing it closer to experiment, while others properties, such as geometry and phonon frequencies, are little affected. We investigate how such an improvement is possible while little change is seen on more commonly calculated properties. This work was supported by grants from NSERC and FQRNT and by the NSF under Grant No. DMR07-05941 and the U.S. DOE under Contract No. DE-AC02-05CH11231. The computational resources were provided by the Réseau québécois de calcul haute perfomance (RQCHP).
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Citations
Laflamme Janssen, J., Côté, M., Louie, S., & Cohen, M. (2009). Improvement of C60’s calculated electron-phonon coupling using hybrid functional. APS March Meeting 2009, Pittsburgh, Pennsylvania, USA. https://hdl.handle.net/2078.5/192386