Electronic structures of plutonium monochalcogenides

Abstract

Based on the itinerant-electron model for the 5f electrons, the energy band structure is calculated for PuS, PuSe and PuTe by a relativistic APW method and the local-density approximation. The energy gap which originates from the spin-orbit splitting of the 5f bands is greatly reduced by a strong f-p hybridization. Main features of the XPS spectrum observed in PuSe are well explained by the 5f and the Se 4p densities of states calculated.