Fast LEED intensity calculations for surface crystallography using Tensor LEED Original Research Article

The quantitative analysis of intensity spectra from low energy electron diffraction is todayʹs most widely used technique for the extraction of detailed surface crystallographic information. The Erlangen Tensor LEED package TensErLEED provides an efficient computer code for the fast computation of LEED intensity spectra from virtually any periodic surface. For the full dynamic reference calculation, standard methods such as the muffin-tin approach and the layer stacking method are used. Amplitude changes in Tensor LEED are accessible for geometric, vibrational and chemical displacements from the reference structure. The package also contains a structural search algorithm designed for the retrieval of the global R-factor minimum between calculated and measured intensity spectra within a given portion of the parameter space using Tensor LEED.