The (001) surfaces of cubic material were investigated by means of first-principles molecular dynamics simulations. It was shown that C-terminated surfaces could exhibit various c(2 x 2) and p(2 x 1) reconstructions; depending upon the preparation conditions and the heat treatment. It was noted that Si-terminated surfaces exhibited a weak c(2 x 1) reconstruction at absolute zero whereas, above room temperature, they oscillated between a dimer row and an ideal geometry at temperatures below 500K. They exhibited several patterns, including c(4 x 2), at temperatures above 500K.

A.Catellani, G.Galli, F.Gygi: Physical Review Letters, 1996, 77[25], 5090-3