First-principle modelling of supramolecular spin valves: from the operational principle to the effective control
Final Report Abstract
Molecular spintronics makes use of the spin degree of freedom to develop technologies that can control electrical currents in nanodevices. A good understanding of the fundamental physics behind the operation of spintronic devices as well as fast, efficient and reliable simulation tools are necessary to fully exploit the spin degree of freedom of such systems. In the current DFG Project, ab-initio simulations of a carbon nanotube (CNT) that was decorated with two terbium phthalocyanine single molecule magnets (SMMs) and whose properties depended on the relative magnet's spin were performed. The results show how the relative spin of two SMMs affects the conductance through a CNT. This approach can be extended to any periodic system and different types of SMMs, thus opening a field of ab-initio studies of nano-electronic spintronic devices in which the exact control of the charge and spin densities lead to the control of the current flowing through a field effect transistor.
Publications
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Computing Charging and Polarization Energies of Small Organic Molecules Embedded into Amorphous Materials with Quantum Accuracy. Journal of Chemical Theory and Computation, 17(6), 3727-3738.
Armleder, Jonas; Strunk, Timo; Symalla, Franz; Friederich, Pascal; Enrique, Olivares Peña Jorge; Neumann, Tobias; Wenzel, Wolfgang & Fediai, Artem
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Room-temperature spin nutations in a magnetically condensed phase of [Y(pc)2]˙. Chemical Communications, 57(87), 11505-11508.
Boudalis, Athanassios K.; Olivares-Peña, Jorge-Enrique; Moreno-Pineda, Eufemio; Fediai, Artem; Wenzel, Wolfgang; Turek, Philippe & Ruben, Mario
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Accurate GW frontier orbital energies of 134 kilo molecules. Scientific Data, 10(1).
Fediai, Artem; Reiser, Patrick; Peña, Jorge Enrique Olivares; Friederich, Pascal & Wenzel, Wolfgang
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Controlling doping efficiency in organic semiconductors by tuning short-range overscreening. Nature Communications, 14(1).
Armleder, Jonas; Neumann, Tobias; Symalla, Franz; Strunk, Timo; Olivares, Peña Jorge Enrique; Wenzel, Wolfgang & Fediai, Artem
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Interpretable delta-learning of GW quasiparticle energies from GGA-DFT. Machine Learning: Science and Technology, 4(3), 035045.
Fediai, Artem; Reiser, Patrick; Peña, Jorge Enrique Olivares; Wenzel, Wolfgang & Friederich, Pascal
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Molecular-Engineered Biradicals Based on the YIII-Phthalocyanine Platform. Journal of the American Chemical Society, 145(4), 2461-2472.
Suryadevara, Nithin; Boudalis, Athanassios K.; Olivares, Peña Jorge Enrique; Moreno-Pineda, Eufemio; Fediai, Artem; Wenzel, Wolfgang; Turek, Philippe & Ruben, Mario
