Electronic structure of H and He in metal vacancies

The electronic structure of H and He impurities in metals is calculated using the Gunnarsson-Hjelmberg method of solving the Kohn-Sham equation. The jellium model is used for the metal. The differences between interstitial and substitutional impurity sites are emphasized. For normal metallic densities it is found that both impurities favour sites of lower than average conduction electron density because here the impurity electrons can relax to a situation of lower kinetic energy.