Theoretical studies of impurity-metal interactions

Martti Puska*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review


This study deals with the properties of impurities, in particular hydrogen, in metals. The subject is enlarged to include the chemisorption of hydrogen, positron states, and core-level excitations in metals. The electron structures of atomic impurities are calculated using the Kohn-Sham method based on the density functional formalism. The metal host is described via the uniform jellium model. The model is used to calculate the immersion energies into an electron gas for free atoms, the scattering of Fermi-surface electrons due to the impurities, and the free-atom-metal shifts in kinetic energies for electrons ejected in X-ray photoemission or Auger processes. The model is shown to describe well the nonlinear screening effects in metallic environment. A practical calculational scheme for hydrogen and helium impurities is also presented.

Original languageEnglish
Pages (from-to)1-48
Number of pages48
JournalActa Polytechnica Scandinavica, Applied Physics Series
Issue number143
Publication statusPublished - 1984
MoE publication typeA1 Journal article-refereed


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