Abstract
The tight-binding method is used to study the (2*1) reconstruction of the Si(100) surface. The laws of variation with interatomic distance of the Slater-Koster parameters and of the pairwise repulsion energy are defined in order to give a good description of the electronic band structure and of the elastic properties of bulk silicon. The necessity of taking into account, during the total energy minimization, the surface-induced atomic level shifts is emphasized. The dimer bond length is shown to be in good agreement with experimental values. Then, the atomic level shifts are related to the surface-induced core level shifts. A new interpretation of core level photoemission spectra, consistent with a weak asymmetry of the dimers, is finally proposed.
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