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000826746 020__ $$a978-3-95806-194-1
000826746 037__ $$aFZJ-2017-00964
000826746 041__ $$aEnglish
000826746 1001_ $$0P:(DE-Juel1)157874$$aFriedrich, Rico$$b0$$eCorresponding author$$gmale$$ufzj
000826746 245__ $$aAb initio investigation of hybrid molecular-metallic interfaces as a tool to design surface magnetic properties for molecular spintronics$$f- 2016-06-29
000826746 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2016
000826746 300__ $$a277 S.
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000826746 4900_ $$aSchriften des Forschungszentrums Jülich. Reihe Schlüsseltechnologien / Key Technologies$$v138
000826746 502__ $$aRWTH Aachen, Diss., 2016$$bDr.$$cRWTH Aachen$$d2016
000826746 520__ $$aMolecular spintronics aims to store and transmit information encoded in the electron spin using single molecular based magnetic units. In this thesis the magnetic properties of hybrid molecular-metallic interfaces are investigated by $\textit{ab initio}$ density functional theory, the most successful electronic structure method over the last decades. Most of the research in molecular spintronics has been devoted to the magnetic properties of the molecular part of the investigated systems. Here a complementary approach is proposed in which hybrid molecular-metallic interfaces are used as a tool to design surface magnetic properties. Firstly, two effects: (i) in-plane magnetic hardening, i. e. the increase of the exchange coupling between the first layer magnetic surface atoms below the molecule and (ii) inter-layer magnetic softening, i. e. the reduction of the exchange coupling between first and secondmagnetic surface layer locally below the molecule, are investigated in detail: 1. The in-plane magnetic hardening effect is tuned through a chemical functionalization process by investigating a series of $\pi$-bonded molecules adsorbed onto 1 monolayer Fe/W(110) that give rise to specifically tailored magnetic hysteresis curves. 2. The inter-layer magnetic softening effect is generally connected to amolecular induced skyhookmechanism as shown for dioxan and dioxin adsorbed onto 1 and 2 monolayers Fe/W(110): The first layer magnetic atoms belowthe molecule are locally detached from the second layer due to the repulsion of the peripheral hydrogen atoms of themolecule from the surface and the attraction of the central molecular part to the surface. 3. Spatially extended two-dimensional $\pi$-electron systems as graphene and hexagonal boron nitride lead to an in-plane magnetic hardening on Co(111) but do not cause the inter-layer softening revealing that the skyhook mechanism occurs only for finite-size molecular adsorbates. 4. A molecule made up of different rings as triphenyl-triazine can induce multiple intramolecular magnetic units on 2 monolayers Fe/W(110) within a single molecule-surface hybrid system offering prospects for molecular based spin logic devices. In the following it is demonstrated that the concept of molecular induced manipulation of surface magnetic properties can be generalized to surface Rashba systems: [...]
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