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Theoretical Modeling

To extract quantitative information about our samples, theoretical modeling is inevitable for comparison and/or prediction of measurement results and device characteristics. We employ a broad range of tools:

• STEM image simulations are carried out for detailed quantitative comparison with measured images and data.
• We simulate epitaxial growth to help understand growth processes in the reactors.
• Structural relaxation of model systems is carried out using molecular dynamics method.
• Simulation of X-Ray diffraction spectrums is important for sample analysis.

Our codes run on the super computer infrastructure of the University of Marburg, as well as on other computer clusters in Hessen.

See https://www.hkhlr.de/en/videos/oelerich for a nice example of our work.