The tight-binding method was used to study the (2 x 1) reconstruction of the Si(100) surface. The laws of variation with interatomic distance of the Slater-Koster parameters and of the pair-wise repulsion energy were 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 was emphasized. The dimer bond length was shown to be in good agreement with experimental values. Then, the atomic level shifts were related to the surface-induced core level shifts. A new interpretation of core level photoemission spectra, consistent with a weak asymmetry of the dimers, was finally proposed.

A Theoretical Study of the (2 x 1) Reconstruction of Si(100) - Application to Surface-Induced Core Level Shifts. T.Vinchon, D.Spanjaard, M.C.Desjonqueres: Journal of Physics - Condensed Matter, 1992, 4[22], 5061-76