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Theory of the different photoemission spectra of metallic and insulating C60 compounds

Samuel Wehrli·T. M. Rice·Manfred Sigrist
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Abstract

Metallic K3C60 shows pronounced structure and a sharp Fermi edge in integrated photoemission spectra (PES) while the insulating K4C60 and K6C60 phases display only a broad structureless peak. We find that both types of spectra can be explained by the coupling to the optic vibrations of the K+/C60n- ionic lattice. This is suppressed in K3C60 due to metallic screening but is strong in the insulating phases. We use the non-crossing approximation to calculate the density of states (DOS) of electrons in K3C60 coupled to the intramolecular Hg modes in good agreement with the experiment. For K4C60 and K6C60 strong coupling to the low energy optic K+/C60n- modes controls the DOS and yields broad peaks in the PES. A moment expansion is used to calculate the position and width of these peaks which agree well with the experiment.

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Samuel Wehrli, T. M. Rice, Manfred Sigrist. 2004-05-25. Theory of the different photoemission spectra of metallic and insulating C60 compounds. https://doi.org/10.1103/physrevb.70.233412

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