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@PHDTHESIS{Friedrich:826746,
      author       = {Friedrich, Rico},
      title        = {{A}b initio investigation of hybrid molecular-metallic
                      interfaces as a tool to design surface magnetic properties
                      for molecular spintronics},
      volume       = {138},
      school       = {RWTH Aachen},
      type         = {Dr.},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2017-00964},
      isbn         = {978-3-95806-194-1},
      series       = {Schriften des Forschungszentrums Jülich. Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {277 S.},
      year         = {2016},
      note         = {RWTH Aachen, Diss., 2016},
      abstract     = {Molecular 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: [...]},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)3 / PUB:(DE-HGF)11},
      url          = {https://juser.fz-juelich.de/record/826746},
}