Relaxation and surface states on wurtzite cleavage faces:CdSe(101¯0)

A $s{p}^3$ tight-binding model is utilized to predict the atomic geometry and electronic structure of ($10\overline{1}0$) surface of wurtzite-structure CdSe. The model predicts a bond-rotation relaxation in the uppermost few atomic layers resulting in a displacement of top layer Se relative to Cd of 0.78 Å normal to the surface, and a surface bound state near the top of the valence band. Analyses of low-energy electron diffraction intensity data and ultraviolet photoemission spectra confirm these predictions.