Ab initio calculation of optical properties of metals – Maria Pogodaeva

Abstract

We present an accurate first-principles study of the electronic structure and absorption spectrum of seven elemental metals (sodium, aluminum, gold, silver, copper, palladium, platinum) using density functional theory in an all-electron full-potential framework. We compare the results to the pseudopotential approximation calculations.

We calculate dielectric function spectra and plasma frequency, and compare with experimental data obtained from photo-emission, absorption, and electron energy loss spectra.

We speculate on the reasons of the inconsistencies between the plasma frequency in different codes and suggest the way to resolve these inconsistencies.