Structure of GaAs(001) surfaces: The role of electrostatic interactions

Citations Over TimeTop 1% of 1994 papers

Abstract

We report first-principles total-energy calculations for the GaAs(001) surface. Our results indicate that the 2\ifmmode\times\else\texttimes\fi{}4 reconstruction corresponds to the \ensuremath{\beta}2(2\ifmmode\times\else\texttimes\fi{}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 \ensuremath{\beta}(2\ifmmode\times\else\texttimes\fi{}4) model, which has three As dimers in the top layer. We also find that a model recently proposed by Skala et al. [Phys. Rev. B 48, 9138 (1993)] for the structure of the Ga-rich 4\ifmmode\times\else\texttimes\fi{}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 determining the equilibrium structure. We introduce a simple model for estimating these interactions.

Related Papers

• → Infrared spectroscopic evidence for the initial step of dissociation of the stable benzoic acid cyclic dimer with microsolvation by a single water molecule(2017)8 cited
• → Comparison of calculated structural parameters and infrared spectra with experimental data for dimeric dibenzyl carbamic acid(2002)14 cited
• → Ab initio study on the dimer structures of trimethylaluminum and dimethylaluminumhydride(1994)28 cited
• → New Characterizations of Simple Points, Minimal Non-simple Sets and P-Simple Points in 2D, 3D and 4D Discrete Spaces(2008)6 cited
• → Endor spectrum and heat of dissociation of the 9,10-dipropylanthracene dimer cation(1981)1 cited