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@MISC{Hilgers:1018415,
      author       = {Hilgers, Robin and Wortmann, Daniel and Blügel, Stefan},
      title        = {{R}elaxed thin film structures of one, two, and three
                      magnetic 3d transition metal layers on {FCC} noble-metal
                      substrates based on {FLAPW} {PBE} calculations},
      publisher    = {Materials Cloud Archive},
      reportid     = {FZJ-2023-04796},
      year         = {2023},
      note         = {MIT License},
      abstract     = {The uploaded data set contains setups of all 6660 possible
                      combinations of up to three atomic layers of 3d transition
                      metals on six different FCC noble-metal substrates. The
                      substrates are modelled by five layers of Ag, Au, Pd, Pt, Rh
                      or Ir in the (001) orientation. Nearly all structures (6282)
                      have been relaxed, i.e. their ground state atomic
                      configuration has been determined by density functional
                      theory calculations. This has been achieved using a workflow
                      implemented in the AiiDA-FLEUR package that first determines
                      the substrate lattice constant and then relaxes the
                      interlayer distances of the ad-layers using the forces
                      calculated. All simulations have been performed using the
                      FLAPW code FLEUR with the standard GGA-PBE
                      exchange-correlation functional. A significant portion of
                      these 3d thin films exhibits magnetic properties and thus
                      could have applications in emerging technological fields
                      such as e.g. spintronics. Therefore, the database also
                      includes the magnetic properties of the relaxed films.
                      However, no systematic investigation of possible magnetic
                      configuration was performed and hence not in all cases the
                      magnetic ground state might be included.},
      keywords     = {2D materials (Other) / Magnetic Materials (Other) / 3d
                      Transition Metals (Other) / Noble-Metal Substrates (Other) /
                      FLAPW (Other) / PBE (Other) / Thin Films (Other) /
                      Structural Relaxation (Other)},
      cin          = {IAS-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632) / HDS LEE - Helmholtz School for Data
                      Science in Life, Earth and Energy (HDS LEE)
                      (HDS-LEE-20190612)},
      pid          = {G:(DE-HGF)POF4-632 / G:(DE-Juel1)HDS-LEE-20190612},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.24435/materialscloud:dk-wq},
      url          = {https://juser.fz-juelich.de/record/1018415},
}