An ab initio density functional theory investigation was made of a (3 x 2) reconstruction of the Ga-rich GaAs(001) surface. The experiments Li et alia (1998) had identified this new reconstruction as being a stable surface of epitaxially grown GaAs doped with indium or carbon Using real-space pseudopotential density functional code, this (3 x 2) reconstruction was investigated and stabilization mechanisms for a proposed model (which did not satisfy the electron counting rule) was evaluated. In order to study the effect of In substitution, the dependence of the surface energies of competing reconstructions upon surface strain and relative chemical potential were considered. The effects of carbon substitution were modelled by using a charged (3 x 2) reconstruction. A simple physical explanation was provided for the behaviour of the surface energy of the (3 x 2) reconstruction.

Theory of the (3 x 2) Reconstruction of the GaAs(001) Surface. N.A.Modine, E.Kaxiras: Materials Science and Engineering B, 1999, 67[1-2], 1-6