Electronic structure of interstitial impurities near surfaces

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Abstract
We report calculations of the band contribution to the dissolution and segregation energy for interstitial impurities near a surface, from adsorbate to bulk position, within the tight-binding model, for different classes of environment. The application to the nickel (001) surface–hydrogen system contains the following ingredients: (1) the description of the host by a charge-conserving procedure, with a fivefold-degenerate d band; (2) the description of the substitutional impurity, by a localized perturbation restricted to its own site, adjusted by the Friedel sum rule. The recursion method has been used for computing the self-energies. Extensions of the phase shift in the interstitial case to the complex-energy plane are given.