Simone Köcher


Simulation of static and dynamic magnetic resonance parameters for solid mixed conductors

The synergy of experiment and multiscale modeling Copyright: S. Köcher

Solid mixed conductors are a central material for batteries and fuel cells. The electric conductivity is determined by electronic and ionic conduction processes. In order to improve the conduction properties of well known prototype systems (Li-Ti-O systems) a detailed understanding of the involved processes and interactions at an atomistic level are mandatory. For an experimental access to this atomistic information different magnetic resonance techniques are of interest. The analysis and interpretation of the static and dynamic experimental data are supported by theoretical calculations, which start from the geometry optimization and structure simulation, include modeling of dynamical processes and finally calculate magnetic resonance parameters based on electronic structure calculations. This project focuses on the extension of the methodology for the calculation of dynamic spectra and explores the synergies of the experimental expertise at the IEK-9, Forschungszentrum Jülich and the theoretical experience in multiscale modeling at the Theoretical Chemistry, TU München.Vergl