Je. Northrup et S. Froyen, STRUCTURE OF GAAS(001) SURFACES - THE ROLE OF ELECTROSTATIC INTERACTIONS, Physical review. B, Condensed matter, 50(3), 1994, pp. 2015-2018
We report first-principles total-energy calculations for the GaAs(001)
surface. Our results indicate that the 2 x 4 reconstruction correspon
ds to the beta2(2 X 4) structure, which exhibits two As dimers in the
top layer and a third As dimer in the third layer. This structure has
a lower surface energy than the beta(2 x 4) model, which has three As
dimers in the top layer. We also find that a model recently proposed b
y Skala et al. [Phys. Rev. B 48, 9138 (1993)] for the structure of the
Ga-rich 4 x 2 phase is energetically unfavorable. From our results we
conclude that electrostatic interactions between the charged building
blocks of polar semiconductor surfaces play an important role in dete
rmining the equilibrium structure. We introduce a simple model for est
imating these interactions.