A Comparison between Electron Crystal Scattering Potentials derived from X-ray Electron Densities and from Atom Muffin Tin Potentials

Abstract

Two different forms of electron crystal potential are compared for the particular cases of aluminium and niobium diselenide. One of these is the solid-state muffin tin potential frequently used for band structure and low energy electron diffraction problems, and with its natural representation in real space. The other potential, derived from X-ray structure factors, is that most commonly used in electron microscopy structure determinations. It is expressed in terms of its Fourier coefficients and is accordingly a reciprocal space representation. Comparisons are carried out in both spaces. It is concluded that differences between the potentials are only minor and are mainly due to details in truncation and superposition.