Regensburg 2022 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 35: Poster 2
MA 35.57: Poster
Donnerstag, 8. September 2022, 16:00–18:00, P4
Visualization of Exchange Spin Coupling Constants — •Lawrence Rybakowski1,2, Torben Steenbock2, and Carmen Herrmann1 — 1Institut for Inorganic and Applied Chemistry, Luruper Chaussee 149, Hamburg, Germany — 2Institut for Physical Chemisrtry, Luruper Chaussee 149, Hamburg, Germany
Most current methods for calculating the magnetic exchange interactions can calculate coupling constants for two and multi-spin systems, but a single number, the exchange spin coupling constant, is often poorly informative about the origins of the coupling. With our method, footing on nonrelativistic first-principle electronic structure calculations, the coupling constant can be decomposed into atomic and basis function contributions, which allows to plot a three-dimensional density distribution of the coupling constant weighted by the atomic orbital basis contributions and thus to analyze the influences of ligands and coordinations on the coupling behavior of different magnetic ions. In addition, exchange--correlation functional dependencies and influences of structure distortions on the strength and character of the exchange coupling constant can be investigated.
We can show that in complex compounds with competing exchange pathways, individual ligand classes can be associated with characteristic contributions to the total coupling constant. Furthermore, the inclusion and enhancement of exact exchange in the exchange-correlation functional induces an alternating contribution of neighboring atomic orbitals, having a direct impact on the calculated exchange coupling constants.