Calculated Low-Energy Electron-Diffraction Intensities for the (001) Surface of A1

Abstract
The band-structure-matching formalism has been used to calculate the elastic intensities of (00), (01), (11), and (02) beams for normal incidence on the (001) surface of A1 within an energy range between 0 and 10 Ry. The band structure was calculated using an orthogonalized plane-wave-based pseudopotential which contained no adjustable parameters. Symmetry was used to its fullest extent in expanding the crystal Bloch functions in order to obtain very accurate numerical results. Comparison with experiment shows good agreement with regard to the positions and relative intensities of the peaks.