The linear and non-linear optical spectra of clean (100)-(2 x 1) reconstructed surfaces were calculated on the basis of the polarizable bond model. The crystal was treated as an array of point-like polarizable dipoles, in which a dipole replaced each Si-Si bond. The model incorporated reconstruction of the surface via the local field effect. The reflectance anisotropy (linear response) and second-harmonic generation (non-linear response) were calculated as a function of dimer buckling of the 2 x 1 reconstruction. It was found that a surface with a dimer buckling of 0.06nm qualitatively reproduced the linear and non-linear experimental spectra.

Polarizable Bond Model for Optical Spectra of Si(100) Reconstructed Surfaces. N.Arzate, B.S.Mendoza: Physical Review B, 2001, 63[11], 113303 (4pp)