The electron-energy-loss spectrum (EELS) of palladium is calculated using an all-electron method within the time-dependent density-functional framework. The band-structure is calculated with the spline augmented plane-wave method that generates a very large number of unoccupied Kohn-Sham levels, which are shown to be necessary for the evaluation of the density response. The exchange-correlation interaction correction is included in the local and static approximation and a mixed basis representation is used for the calculation of the inverse dielectric function. Combining these techniques, it can be shown that the theoretical EELS of palladium is in much better agreement with the experiment than previous all-electron investigations suggested. Especially the peak structure at 0.6 Ry compares now fairly well with experimental results.

• Received 24 October 1997

DOI:https://doi.org/10.1103/PhysRevB.59.15085