Abstract
Using the first-principle ab initio pseudopotential method and the Bardeen transfer Hamiltonian approximation, we have calculated scanning-tunneling-microscopy images of the fully relaxed GaAs(001) β(2×4) and β(4×2) surfaces. Our calculation included a four-atom Al cluster to represent the tip. We present the results that we obtained for these two different surfaces at different tip-surface bias voltages and discuss the relationship between the simulated scanning-tunneling-microscopy images and the surface charge density within the given energy range with respect to the Fermi level.
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