Atoms in jellium: background corrections

Abstract

The density functional method has often been used to study impurities and photoexcited ions in a metal. A jellium background is normally used to describe the metal ions surrounding the impurity or excited ion. A new background model is proposed that is modified to include some of the effects of the lattice. In this background model the jellium background extends into a spherical cavity with a volume equal to that occupied by the central ion and its nearest-neighbour ions. The effect of the nearest-neighbour ions is included by adding the charge of these ions (spherically averaged about the central ion) to the jellium charge. This model is used to study the effects of the core hole created during X-ray absorption and emission in Na.