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In general, GIXD experiments provide diffraction peaks at well-defined values of the scattering vectors q. In case of thin films grown at isotropic surfaces, two components of the scattering vector are obtained: the in-plane part qxy, which is oriented parallel to the substrate surface, and the out-of-plane part qz, perpendicular to it. For indexing such diffraction patterns, that is, for assigning Laue indices to each individual diffraction peak, an algorithm was developed which is based on the qxy, qz information from GIXD and, in addition, on qz information deduced from an accompanying specular diffraction experiment. Mathematical expressions were derived which allow reducing the number of unknown parameters in the indexing process for the most general case of triclinic unit cells. For anisotropic substrate surfaces, GIXD experiments with samples rotating around the surface normal were employed which allow acquiring all three components (qx, qy, and qz)\r\nof the scattering vectors. For these cases, an indexing algorithm was developed where the direct lattice parameters are determined by systematically combining three reciprocal vectors. The procedure enables the assignment of the various scattering vectors to the underlying unit cells of different crystals together with their preferred orientation relative to the substrate surface. It was shown that the algorithm can also be adapted for two-dimensional diffraction patterns obtained, e.g., by low-energy electron diffraction. Overall, a comprehensive mathematical framework has been developed for indexing GIXD patterns and correlating the parameters of the two- and three-dimensional lattices.","authors":["Simbrunner, J"],"year":2024,"source":" [ Dissertation ] TU Graz; 2024. pp.165. 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