A plane-wave pseudopotential code was used to study the surface energetics of Ge, Si, and diamond; starting from first principles. Various reconstruction geometries including: 1 x 1, 2 x 1, c(4 x 2), c(2 x 8) and 7 x 7 of the low-index surfaces (100), (110) and (111) were optimized with respect to the atomic coordinates. The resulting total energies were related to the accompanying band structures.

Absolute Surface Energies of Group-IV Semiconductors - Dependence on Orientation and Reconstruction. A.A.Stekolnikov, J.Furthmüller, F.Bechstedt: Physical Review B, 2002, 65[11], 115318 (10pp)