Abstract
The electronic properties of the (110) surface of both pure and Si-doped bulk GaAs are studied using first-principles total-energy calculations within the local-density functional and pseudopotential approximations. The wave functions of the relaxed configurations are used to generate theoretical scanning-tunneling-microscopy (STM) images. For the clean surface, the buckling angle of the surface Ga-As bond is found to be 26 o and the theoretically generated STM images are in good agreement with those obtained from experiment. For the Si-doped GaAs(110) surface, the extra electron of the Si substitutional at a Ga site on the surface is found to be well-localized around the Si atom
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