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@ARTICLE{Caciuc:858680,
      author       = {Caciuc, Vasile and Atodiresei, Nicolae and Blügel, Stefan},
      title        = {{M}agnetic properties of transition metal
                      dichalcogenides-{F}e/{I}r(111) interfaces from first
                      principles},
      journal      = {Physical review materials},
      volume       = {2},
      number       = {8},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2018-07525},
      pages        = {084001},
      year         = {2018},
      abstract     = {In our density functional theory study we systematically
                      explored how the interaction between magnetic and
                      nonmagnetic transition metal dichalcogenide (TMD) monolayers
                      and a magnetic Fe/Ir(111) electrode reciprocally modifies
                      their electronic and magnetic properties. From an electronic
                      point of view, all investigated semiconductor TMDs become
                      metallic upon adsorption on the Fe/Ir(111) substrate related
                      to a rather strong TMD-Fe/Ir(111) hybridization. On the
                      other hand, from a magnetic point of view, the TMD-surface
                      hybridization leads to a spin-imbalanced electronic
                      structure of such hybrid systems with system-specific
                      features. Additionally, the calculated exchange coupling
                      constants for the Fe surface atoms evidenced a stronger
                      magnetic interaction upon TMD adsorption as compared to the
                      case of the clean surface. This observation indicates the
                      presence of a magnetic hardening of the exchange coupling
                      constants similarly to the case of molecular systems on
                      magnetic surfaces, which emphasizes the generality of this
                      adsorbate-induced effect on magnetic substrates.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Structural, electronic and magnetic properties of hybrid
                      interfaces $(jias10_20161101)$ / Hybrid 2D-based interfaces
                      from first principles $(jias1e_20180501)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jias10_20161101$ /
                      $G:(DE-Juel1)jias1e_20180501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000440830800001},
      doi          = {10.1103/PhysRevMaterials.2.084001},
      url          = {https://juser.fz-juelich.de/record/858680},
}