Journal of Physics C Solid State Physics · 1977 · 21 citations · 10 references
Natural SciencesChemistryMaterials ScienceComputational Materials ScienceMaterials PhysicsSurface ScienceAb Initio MethodsDiffractionElectron DiffractionSurface CrystallographySurface EnergySurface PhysicsDynamical Diffraction TheoryDynamical Electron DiffractionElectron Diffraction IntensitiesElectron Diffraction Of SurfacesElectron Diffraction SimulationPhotoelectron DiffractionSurface Structure Determination
Medium-energy electron diffraction (MEED) intensities are calculated for Al(110) and (100) surfaces using a dynamical theory, and the results are compared with experimental data. The experiments were made at 645 and 980 eV, well above the range of LEED experiment and theory. For both surfaces, rotation diagrams show good agreement with experiment and the computational effort is comparable with a conventional LEED situation. Rocking curves are also calculated for the (110) surface for different dilations of the first layer to estimate relaxation and a small contraction is found.
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