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We explore the possibility of combining density functional theory DFT and electron energy loss spectroscopy EELS to determine the dielectric function of materials. As model systems we use the skutterudites  CoP3, CoAs3, and CoSb3 which are prototypes for thermoelectric materials. We achieve qualitative agreement  between the theoretically and experimentally obtained low energy-loss spectra and dielectric function. Some of  the remaining discrepancies may be caused by the challenge of refining the experimental spectra before  Kramers-Kronig analysis. However, contrary to what is the case for some crystals with less complicated  electronic structure, the DFT calculated plasmon energies deviate significantly from the experimental values.  The great accuracy with which the plasmon energy can be determined by EELS, suggests that this technique  may provide valuable inputs in further efforts to improve DFT calculations. The use of EELS as the experimental  technique may become particularly powerful in studies of small volumes of materials

physical review b

Comparison of theoretical and experimental dielectric functions: Electron energy-loss spectroscopy and density-functional calculations on skutterudites