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Abstract
An ab initio pseudopotential density-functional study of GaAs(001) surface passivated with sulfur is presented. A significant reduction of slab size is achieved by using hydrogen capping. Total energies and Hellmann-Feynman forces are calculated and used to guide the searches for stable structures. Results on sulfur monolayer coverage are in good agreement with other studies. Possible passivated 2\ifmmode\times\else\texttimes\fi{}1 structure involving AsS or GaS dimers are investigated. The structural parameters are determined and the surface band characters are analyzed. The electronic structures show that some of the 2\ifmmode\times\else\texttimes\fi{}1 structures studied have no surface states in the bulk gap and could be the important components of the passivated GaAs(001).
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