Theory of the electronic and atomic structure of Si(111): Surface spin-polarization effects

Publisher Website
Google Scholar
Abstract
The electronic structure 1×1 and 2×1 reconstructed Si(111) surfaces are examined using a simple theoretical model which incorporates intra-atomic correlation effects. Electron spin polarization is shown to lead to a low-energy nonmetallic ground state for the nonbuckled Si(111) surface which is energetically more favorable than the metallic, half-filled band state. Spin- polarization and spin-ordering effects are shown to be important for the buckled surface. The incorporation of electronic correlations and spin in the calculations yields results consistent with photoemission, optical, and low energy electron diffraction data. The calculated oscillator strength for optical transitions between dangling-bond bands and its anisotropy are found to be in satisfactory agreement with experimental data. The buckling is estimated to be 0.3 Å.

This publication has 0 references indexed in Scilit: