LEED calculations for the NiO (100) surface: extension to lower energies

Abstract

A previous LEED theory/experiment comparison for the NiO (100) surface (Kinniburgh and Walker, 1977) has been extended by the inclusion of a new I(V) data set recorded at 120 degrees C for primary energies down to 60 eV. The possibility of a small degree of rumpling of the ions in the surface layer was explicitly tested in the course of the analysis using the CAVLEED suite of programs. The results are consistent with the earlier findings and confirm that the surface is not rumpled on a scale detectable by LEED. The necessity of including exchange effects in the theoretical calculations at low energies is also demonstrated.