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@PHDTHESIS{AlZubi:21598,
      author       = {Al-Zubi, Ali},
      title        = {{A}b $\textit{initio}$ investigations of magnetic
                      properties of ultrathin transition-metal films on
                      $\textit{4d}$ substrates},
      volume       = {16},
      school       = {RWTH Aachen},
      type         = {Dr. (Univ.)},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {PreJuSER-21598},
      isbn         = {978-3-89336-641-5},
      series       = {Schriften des Forschungszentrums Jülich.
                      Schlüsseltechnologien / Key Technologies},
      pages        = {II, 143 S.},
      year         = {2010},
      note         = {Record converted from JUWEL: 18.07.2013; RWTH Aachen,
                      Diss., 2010},
      abstract     = {In this thesis, we investigate the magnetic properties of
                      3$\textit{d}$ transition-metal monolayers on 4$\textit{d}$
                      transition-metal substrates by means of state of the art
                      first-principles quantum theory. In contrast to previous
                      investigations on noble metal substrates, the strong
                      hybridization between 3$\textit{d}$ metals and the substrate
                      is an additional parameter determining the properties. In
                      order to reveal the underlying physics of these systems we
                      study trends by performing systematic investigations across
                      the transition-metal series. Case studies are presented for
                      which Rh has been chosen as exemplary 4$\textit{d}$
                      substrate. We consider two substrate orientations, a square
                      lattice provided by Rh(001) and a hexagonal lattice provided
                      by Rh(111). We find, all 3$\textit{d}$ transition-metal (V,
                      Cr, Mn, Fe, Co and Ni) monolayers deposited on the Rh
                      substrate are magnetic and exhibit large local moments which
                      follow Hund’s rule with a maximum magnetic moment for Mn
                      of about 3.7 μ$_{B}$ depending on the substrate
                      orientation. The largest induced magnetic moment of about
                      0.46 μ$_{B}$ is found for Rh atoms adjacent to the
                      Co(001)-film. On Rh(001) we predict a ferromagnetic (FM)
                      ground state for V, Co and Ni, while Cr, Mn and Fe
                      monolayers favor a c(2 × 2) antiferromagnetic (AFM) state,
                      a checkerboard arrangement of up and down magnetic moments.
                      The magnetic anisotropy energies of these ultrathin magnetic
                      films are calculated for the FM and the AFM states. With the
                      exception of V and Cr, the easy axis of the magnetization is
                      predicted to be in the film plane. With the exception of Fe,
                      analogous results are obtained for the 3$\textit{d}$-metal
                      monolayers on Rh(111). For Fe on Rh(111) a novel magnetic
                      ground state is predicted, a doublerow- wise
                      antiferromagnetic state along the [112] direction, a
                      sequence of ferromagnetic double-rows of atoms, whose
                      magnetic moments couple antiferromagetically from double row
                      to double row. The magnetic structure can be understood as
                      superposition of a left- and right-rotating flat spin
                      spiral. In a second set of case studies the properties of an
                      Fe monolayer deposited on varies hexagonally terminated hcp
                      (0001) and fcc (111) surfaces of 4$\textit{d}$-transition
                      metals (Tc, Ru, Rh, to Pd) are presented. The magnetic state
                      of Fe changes gradually from noncollinear 120$^{◦}$ Néel
                      state for Fe films on Tc, and Ru, to the double-row-wise
                      antiferromagnetic state on Rh, to the ferromagnetic one on
                      Pd and Ag. The noncollinear state is a result of
                      antiferromagnetic intersite exchange interactions in
                      combination with the triangular lattice provided by the
                      hexagonal surface termination of the (111) surfaces. A
                      similar systematic trend is observed for a Co monolayer on
                      these substrate, but shifted towards ferromagnetism
                      equivalent to one element in the periodic table. [...]},
      cin          = {PGI-1 / IAS-1},
      ddc          = {500},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      url          = {https://juser.fz-juelich.de/record/21598},
}