Abstract
Chadi's tight-binding total energy algorithm was used to study the reconstruction of the GaP (110) surface and its intrinsic occupied and unoccupied states. Assuming a rotation-relaxation model, the optimal surface atomic geometry was obtained by minimizing the total energy of the system. The angle of rotation obtained, ω = 22°, is near the experimental value of 27.5°. The features of the surface electronic states were determined and described. The calculated intrinsic occupied surface states are in excellent agreement with the experimental data and those for the unoccupied states are about 30% higher than the results of inverse photo-emission experiments.
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