LEED calculations for the NiO(100) surface

Dynamical calculations have been performed to determine the surface structure of NiO(100) from a comparison with experimental LEED data. As a preliminary to the structural determination an investigation was made of the effect of different assumptions in the construction of the muffin-tin potential. It was found that these were of secondary importance compared to the structural parameters thus giving us confidence in the final result which was that there is negligible rearrangement (<5% of the interlayer spacing) of the atoms at the NiO(100) surface.