The experimentally detected trimer reconstruction of the (100) InP surface was confirmed by means of first-principles calculations. The charge density of the atomic configuration which had the lowest surface energy was in perfect agreement with experimental scanning tunnelling microscopic images. It was predicted that the same trimer reconstruction was also observable on GaP (100) surfaces. However, local stresses made this reconstruction energetically unfavourable in the case of GaAs.

Cation-Rich (100) Surface Reconstructions of InP and GaP S.Mirbt, N.Moll, K.Cho, J.D.Joannopoulos: Physical Review B, 1999, 60[19], 13283-6