Neutron Scattering Study of the High-energy Graphitic Phonons in Superconducting CaC6

We present the results of a neutron scattering study of the high energy phonons in the superconducting graphite intercalation compound CaC{sub 6}. The study was designed to address hitherto unexplored aspects of the lattice dynamics in CaC{sub 6}, and in particular any renormalization of the out-of-...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2010-07, Vol.81 (1)
Main Authors: Dean, M.P., Walters, A.C., Howard, C.A., Weller, T.E., Calandra, M., Mauri, F., Ellerby, M., Saxena, S.S., Ivanov, A., McMorrow, D.F.
Format: Article
Language:English
Subjects:
CALCIUM CARBIDES
DENSITY FUNCTIONAL METHOD
electron-phonon coupling
GRAPHITE
high energy graphite phonons
MATERIALS SCIENCE
NEUTRON DIFFRACTION
neutron scattering
PHONONS
RENORMALIZATION
SUPERCONDUCTIVITY
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Summary:We present the results of a neutron scattering study of the high energy phonons in the superconducting graphite intercalation compound CaC{sub 6}. The study was designed to address hitherto unexplored aspects of the lattice dynamics in CaC{sub 6}, and in particular any renormalization of the out-of-plane and in-plane graphitic phonon modes. We present a detailed comparison between the data and the results of density functional theory (DFT). A description is given of the analysis methods developed to account for the highly-textured nature of the samples. The DFT calculations are shown to provide a good description of the general features of the experimental data. This is significant in light of a number of striking disagreements in the literature between other experiments and DFT on CaC{sub 6}. The results presented here demonstrate that the disagreements are not due to any large inaccuracies in the calculated phonon frequencies.
ISSN:1098-0121
1550-235X