Dresden 2020 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 5: Cooperative Phenomena and Phase Transitions (joint session MA/TT)

MA 5.7: Vortrag

Montag, 16. März 2020, 11:00–11:15, HSZ 401

Atomistic simulations of spin-state switching in multinuclear spin-crossover molecules — •Robert Meyer, Christian Mücksch, Juliusz A. Wolny, Volker Schünemann, and Herbert M. Urbassek — Physics Department & Research Center OPTIMAS, University Kaiserslautern, Erwin-Schrödinger-Straße, D-67663 Kaiserslautern, Germany

Spin-crossover materials exhibit the unique ability to switch between a low-spin and a high-spin state, indicating their potential as possible organic storage devices. A switch between the low and the high spin state is reflected by a frequency shift in the phonon density of states. This makes the phonon density of states an interesting tool to analyze spin-crossover materials.

We use a molecular dynamics approach to calculate the phonon density of states for both spin states. In particular, we are interested in the spin-switch behaviour of multinuclear SCO-compounds. We report on spin-switch dynamics depending on chain-length and number of switched atoms.