A new model was presented for the description of the surface reconstruction of III–V semiconductors. The model not only accounted for rehybridization processes occurring at the surface, but also for electrostatic effects, like a formation of a surface dipole layer. Demanding little calculational effort, the model was applicable to reconstruction in an arbitrary number of layers. For the GaAs (110) surface, reconstruction in up to four layers was considered, resulting in a surface layer tilt angle of 27.4°, in agreement with most previous experimental and theoretical investigations. The calculated energy gain due to surface reconstruction was 1.2eV per surface cell. The sub-surface reconstruction and the surface dipole layer formation make comparable minor, and opposed, contributions of about 0.02eV. Reconstruction of the third layer yields a larger energy gain than reconstruction of the second layer. No indication was found supporting a suggested tilt angle of 7°.

A New Energy Model for the Calculation of the Surface Reconstruction of III–V Semiconductors - Application to the GaAs (110) Surface. S.E.Toet, D.Lenstra: Applied Physics A, 1987, 43[2], 85-9