Supercell calculation of the bremsstrahlung isochromat spectrum of cerium phosphide

Abstract

The supercell technique with a local-density potential as described in the preceding paper is used to calculate the inverse photoemission spectrum of cerium phosphide. The results yield a double-peaked structure due to f states with one peak at 0.4 eV and another peak at 4.4 eV above the Fermi energy. Although bremsstrahlung isochromat spectroscopy has not yet been applied to CeP, the theoretical spectrum is very similar to experimental spectra of other cerium compounds. The peak at 0.4 eV is interpreted as a ‘‘fully relaxed’’ peak where the final state closely approximates the ground state (i.e., the f electron hops off the site involved). The second peak at 4.4 eV is due to a localized $f^1$→$f^2$ transition with associated repulsion of d charge off that site (antiscreening).