Electron atomic scattering factors, Debye–Waller factors and the optical potential for high-energy electron diffraction

Abstract

High-energy electrons may be elastically and inelastically scattered by a solid. To a good approximation the effect of inelastic scattering on the elastically scattered electrons may be taken into account using the concept of the complex optical potential. The optical potential may be calculated using electron atomic scattering factors and Debye-Waller factors, which in turn can be evaluated numerically using Hartree Fock atomic wave functions and shell models of lattice dynamics. The numerical electron atomic scattering factors have been parameterized using five Gaussian functions for all the neutral atoms of the periodic table and for 106 important ions, and the temperature-dependent Debye-Waller B-factors have been fitted by using fourth degree polynomial regression fitting for 19 compounds with the sodium chloride structure, 5 compounds with the cesium chloride structure, 17 compounds with the zinc-blend structure and 68 elemental crystals.