Energy-Minimization Approach to the Atomic Geometry of Semiconductor Surfaces

Abstract

The (110) surface atomic geometries of GaAs and ZnSe and of 2 × 1 reconstructed (111) surface of Si are calculated by minimizing the total energy of the electron-ion system. The corresponding reductions in total energy between the relaxed and unrelaxed surfaces are calculated to be - 0.51, - 0.30, and - 0.37 eV per surface atom, respectively. Subsurface relaxations are generally found to make a very small (≤ 0.02 eV) contribution to the reduction in total energy.