Optical properties of the long-range Si(110)-(16 × 2) reconstruction from first principles

We compute the electronic and optical properties of the long-range Si(110)-(16 × 2) surface reconstruction using a first-principles approach. We consider the adatom-tetramer-interstitial (ATI) model proposed by Stekolnikov et al. [Phys. Rev. Lett. 93, 136104 (2004)] that is the lowest energy structural model proposed up to now. Calculations of the electronic band structure and surface differential reflectance (SDR) are compared with available experimental data. We conclude that the ATI model is not completely consistent with the experimental observations, and more precise studies are necessary to establish the surface atomic structure with certainty.