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MM: Fachverband Metall- und Materialphysik

MM 55: Computational Materials Modelling - Magnetic Materials

MM 55.2: Vortrag

Donnerstag, 19. März 2020, 12:00–12:15, IFW B

Modeling of magnetodyanmics in endohedral-fullerene-based molecular magnets — •Stanislav Avdosheno and Alexey Popov — Leibniz Institute for Solid State and Materials Research (IFW), D-01069 Dresden, Germany

Systems dynamics is the merit of the system complexity. In the single molecular magnets(SMMs) research, there are many aspects that make SMMs very complex. Well before any magnetic measurements begin, the molecular dynamics control the structures and order of SMMs in bulks or on surfaces. In the end, this impacts strongly the magnetic feedback of the whole system. Through the magnetic measurement itself, the magnetic states evolve accordingly to the quantum equation of motion. The quantum dynamic is coupled strongly with local atomic motions with substantial effects on magnetic stability.

In this contribution, we report such dynamical effects in the application to the endohedral-fullerene-based molecular magnets. We showed how the molecular dynamics modeling helps to understand which structural elements to expect on the metallic and dielectric surfaces. Having used ab initio methods, we have been able to derive the fundamental properties of Ln containing endohedral-fullerene molecular magnets. This helped to rationalize and to have a deep understanding of magnetic relaxation in these systems. Finally, we also introduced a simple model, based on the existing open quantum systems theories, able to predict the spin relaxation dynamics with implicit and explicit phonons in the system Hamiltonian.