The application of pseudopotentials to low-energy electron diffraction II: Calculation of the reflected intensities

The second paper in this series casts the Boudreaux-Heine method of calculating low-energy electron diffraction (LEED) intensities into a matrix form suitable for extension to complicated surface structures. Calculations are made for the 00 and 01, macron beams reflected from a nickel 111 surface, for norrmal incidence, using the potential described in paper I. Predicted peak positions agree with experiment within ±2 ev and relative intensities agree qualitatively. We interpret our results in terms of band structure. A second calculation for the same face of a nickel crystal with the surface layer displaced by 5% of the bulk spacing between layers is presented, the results of which are interpreted in terms of the large ratio between forward and backward scattering cross section of atoms.