Electron Imaging Based on Charge Density Potentials and Frozen Lattices
Electron Imaging Based on Charge Density Potentials and Frozen Lattices
Scheerschmidt, K.; Kuhlmann, V.; Rother, A.; Gemming, S.
Standard potential for the simulation of electron holographic images are based on the superposition of atomic scattering potentials, and thermal effects are included by a Debye-Waller factor. In the present theoretical treatment these limitations have been overcome by the use of MD simulations with atomistic pair potentials, which yield an atom-resolved description of the thermal motion. A further refinement of the scattering potential is possible, if the self-consistently calculated electron distribution from a first-principles calculation on selected MD frames is employed instead of the spherical electronic part of the superposed atomic potentials.
Keywords: Electron scattering; thermal effects; Debye-Waller factor
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Poster
IMC 16, 02.-07.09.2006, Sapporo, Japan
Permalink: https://www.hzdr.de/publications/Publ-8699