Application of a Shell Model to the Calculation of the Surface Distortion in Alkali Halide Crystals

Previous calculations of the distortion in the five outermost layers of a {100} face of an alkali halide hemicrystal with NaCl-type structure are extended to incorporate the shell model of Dick and Overhauser. Previous difficulties with the sodium halide crystals are removed and results for the lithium halides are presented for the first time. The qualitative configuration of the surface layers seems to be insensitive to the model used. Some difficulties remain with the lithium halide results.