Abstract
The Chadi total energy algorithm was extended to perform tight binding calculations on the InP(100) surface. The tight binding parameters for the In-P interactions were determined in the usual way and those for the In-In interactions obtained from the Harrison universal parameter scheme. From considerations of the total energy, we found that 2 × 2 A and 4 × 2 asymmetrical dimer structures are equally probable. However, from the comparison of the position of filled and unfilled surface states with the experimental value, we conclude that the 4 × 2 structure could be the optimum dimerized structure on the InP(100) surface.
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