IMPURITY ATOMS IONS EMBEDDED IN METALS

Impurity atoms/ions embedded in a metal are studied within a new nonlocal Hartree-Fock approach which utilizes the embedding scheme proposed by Inglesfield and the coupled Hartree-Fock calculational scheme proposed by Cohen and Roothaan. The method combines highly sophisticated calculational techniques common in separate fields of physics and can be used for embedded impurities being either in their ground or excited states. The range of applicability of the method is shown for the example of an excited Argon atom, Ar*(KL 3p5 4s), embedded in a metal, the latter being approximated within the jellium model.