Abstract
We report a systematic study of density-functional theory calculations for the reconstructed Si(100)(2 × 1) surface. We find that converged calculations favor buckled dimers (θ ≈ 15°) over symmetric ones. The symmetric (non-buckled) character of dimers observed in scanning tunneling microscope images is explained as a result of a buckling vibration (flipping) between θ = +15°and−15°. The calculated surface band structure is compared to experimental photoemission data: whereas the dispersion of the occupied surface state is in good agreement with that of the measured band, the calculated indirect band gap is clearly too small. The latter is a typical result of DFT ground state calculations.
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