A density-functional type of non-orthogonal tight-binding scheme was used to investigate models for the reconstruction of the (110), (100) and (111) surfaces. The relative stabilities of the competing reconstructions were determined as a function of the chemical potential; thus simulating a wide range of possible molecular beam epitaxial growth conditions. The results demonstrated the suitability of the method for the investigation of extended surface reconstructions, such as the (¯1¯1¯1) v19 x v19 surface which appeared under Ga-rich growth conditions.

M.Haugk, J.Elsner, T.Frauenheim: Journal of Physics - Condensed Matter, 1997, 9[35], 7305-15