Origin of the Two-Peak Photoemission and Inverse-Photoemission Spectra in Ce and Ce Compounds

Abstract

The origin of the two-peak photoemission and inverse-photoemission spectra in Ce and its pnictide compounds (CeP, CeSb, and CeN) is investigated with ab initio total-energy self-consistent supercell energy-band and molecular-cluster approaches to represent physically the competing mechanisms involved in $d$ or $f$ electron screening (antiscreening in the case of inverse photoemission) of the local $4f$ electron excitations. Good agreement with experiment is obtained in all cases including the "anomalous" case of CeN.