SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 107: Poster Session VIII: Poster to Mini-Symposium: Manipulation and control of spins on functional surfaces IV

O 107.1: Poster

Donnerstag, 4. März 2021, 13:30–15:30, P

First Principles modelling of Supramolecular Spin-valves — •Jorge Olivares, Artem Fediai, and Wolfgang Wenzel — Karlsruhe Institute of technology, Institute of Nanotechnology, Karlsruhe, Germany

Molecular spintronics uses the spin degree of freedom to develop technology that can control electrical currents in nanodevices. A good understanding of the underlying physics in nanoscale systems and reliable technical tools for simulating them are required to exploit the full capacity of the spin degree of freedom in molecules. Experimental setups have shown a remarkable spin-dependent behaviour of the current (Magnetoresistance) through a carbon nanotube decorated with single molecular magnets (SMMs). We present results of ab-initio simulations on Carbon nanotubes (CNT) decorated by two terbium phthalocyanine (SMMs). The transmission coefficient and density of states were calculated using the Non-Equilibrium Green’s function (NEGF) formalism. We show the dependence of the transmission coefficient with respect to the relative spin orientation of the SMMs. Our results show how the different spin states of the system CNT+SMMs affects the transmission through a CNT as well as the advantages and limitations of an non-interactive approach. The system under study, allows us to extend our approach to any periodic sytem and different types of SMMs, opening a field of ab-initio studies of nano-electronic spintronic devices in the non-interacting and possibly to the interacting regimes.