Local-density approximation study of semiconductor metal adsorption characteristics: Ge/Ag(100)

Using the ab initio full-potential linear muffin-tin orbital approach, we h ave studied the characteristics of Ge adsorption on the Ag(100) surface. We have determined the preferential adsorption site and analyzed the adsorpti on-induced modifications of electronic structure of both the substrate and the adsorbate. By considering three model epitaxial deposits 1.0, 0.50, and 0.25 Ge ML we have accessed the characteristics of the evolution of the ad atom-surface bonding as a function of the amount of deposited germanium. We report a very clear site and coverage dependence of the measurable physica l parameters, which can be directly used for analysis of experimental data. [S0163-1829(99)05623-4].