Ab initio calculation of EPR parameters for extended periodic systems: Functionalization of surfaces and interfaces

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Magnetic resonance spectroscopy comprises some of the most powerful analytic tools in materials science available to date. The ongoing development of this experimental technique will significantly widen the scope of the method, whereby comparative theoretical investigations are needed to extract the more and more detailed information hidden in the experimental spectra.In this project, we want to apply the ab inito calculation of EPR parameters onto a wide range of extended periodic sytems, e.g. surfaces functionalized by molecular adsorption or interfaces between organic and inorganic materials. Thereby, we want to correlate the magnetic properties of these systems with their transport properties, crucial for an electrical detection of magnetic resonance, e.g. via tunneling currents.In tight collaboration between theory and experiment, our flexible concept will lead to a more reliable interpretation of the experimental data. The resulting better understanding of the spin systems will contribute to an optimized sample preparation with increased experimental sensitivity.