An investigation was made of clean, and As-covered, zincblende (001) surfaces by means of first-principles total-energy calculations. In the case of clean surfaces, the results revealed a novel surface structure which was very different from the well-established dimer structures which were usually observed on polar III-V (001) surfaces. The energetically most stable surface involved a Peierls distortion of the truncated (1 x 1) surface rather than the addition or removal of atoms. This surface exhibited a (1 x 4) reconstruction which consisted of linear Ga tetramers. It was also found that a sub-monolayer of As significantly lowered the surface energy; thus indicating that As might be a good surfactant.

J.Neugebauer, T.Zywietz, M.Scheffler, J.E.Northrup, C.G.Van de Walle: Physical Review Letters, 1998, 80[14], 3097-100