Local-density total-energy supercell description of excited-state properties of solids: Ce photoemission and inverse photoemission spectra.

Abstract

A total-energy theoretical description of peak positions in the experimental photoemission and inverse photoemission spectra of Ce is presented. The linearized muffin-tin-orbital method and local-density theory are employed to calculate the electronic structure and total energy of the excited ''impurity'' atom inside a supercell. Both 4f valence-band spectra and 3d core-hole spectra are determined. The energy positions of the 4f excitations are derived from the total energy of appropriate final-state configurations with a localized hole or localized electron picture. The 3d core-hole and 4f valence-band excitations are compared with x-ray-photoemission experiments and inverse photoemission experiments. The results show that the peak positions in these spectra can be explained by ordinary screening effects, i.e., the availability of distinct groups of (metastable) final states for the photoemission process.