Concentric-shell algorithm for Auger and core-level photoelectron diffraction: Theory and applications

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Abstract
A full multiple-scattering method is described for the calculation of angle-resolved photoelectron, Auger-electron, and Kikuchi-electron diffraction patterns. The method is particularly useful for the range of electron kinetic energies from about 50 eV to a few thousand eV. Approximations that take advantage of the finite experimental angular resolution, and, for the higher electron kinetic energies, the dominant electron forward scattering, are implemented, and may be used to improve computational efficiency. Comparisons of calculations with an experimental LVV Auger dif- fraction pattern from a Cu(001) surface show excellent agreement. The simulated diffraction patterns are also used to investigate the effects of holographic reconstruction in the case of the adsorbate system O/Ni(001), where we examine the influence of multiple scattering. In the case of the Cu(001) diffraction pattern, we examine the effects of the thickness of a film on holographic reconstruction.