Broken-symmetry band structure description of the spectroscopy of K[sub 3]C[sub 60] (original) (raw)

AIP Conference Proceedings, 2000

Abstract

The electronic structure of K3C60 is investigated in a band approach allowing for arbitrary distribution of the charge density among the three LUMO orbitals at each fullerene site (a model analogue of the LDA+U method). The predictions for optical absorption and EELS of these broken-symmetry band structure calculations are compared with available experimental data. We find that such calculations reproduce the three absorption bands in the low energy region of the optical conductivity spectrum and give the correct dc limit for the conductivity. Simulations of the loss function show the right position and width of the metallic plasmon peak. Similar calculations within the conventional band structure approach fail to reproduce the above spectroscopic features.

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