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@ARTICLE{Smiri:865061,
      author       = {Smiri, Adlen and Gerber, Iann C and Lounis, Samir and
                      Jaziri, Sihem},
      title        = {{D}ependence of the magnetic interactions in {M}o{S} 2
                      monolayer on {M}n-doping configurations},
      journal      = {Journal of physics / Condensed matter Condensed matter},
      volume       = {31},
      number       = {46},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.80390},
      reportid     = {FZJ-2019-04623},
      pages        = {465802},
      year         = {2019},
      abstract     = {Understanding the magnetic properties of the various Mn
                      doping configurations that can be encountered in 2H-MoS2
                      monolayer could be beneficial for its use in spintronics.
                      Using density functional theory plus Hubbard term
                      (DFT  +  U) approach, we study how a single
                      isolated, double- and triple-substitution configurations of
                      Mn atoms within a MoS2 monolayer could contribute to its
                      total magnetization. We find that the doping-configuration
                      plays a critical role in stabilizing a ferromagnetic state
                      in a Mn-doped MoS2 monolayer. Indeed, the Mn–Mn magnetic
                      interaction is found to be ferromagnetic and strong for Mn
                      in equidistant substitution positions where the separation
                      average range of 6–11 . The strongest ferromagnetic
                      interaction is found when substitutions are in second
                      nearest neighbor Mo-sites of the armchair chain. Clustering
                      is energetically favorable but it strongly reduces the
                      ferromagnetic exchange energies. Furthermore, in term of
                      electronic properties, we show that the Mn-doped MoS2
                      monolayer can change its electronic behavior from
                      semiconductor to half-metallic depending on the doping
                      configuration. Our results suggest that ordering the Mn
                      dopants on MoS2 monolayer is needed to increase its
                      potential ferromagnetism.},
      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) /
                      Dynasore - Dynamical magnetic excitations with spin-orbit
                      interaction in realistic nanostructures (681405)},
      pid          = {G:(DE-HGF)POF3-142 / G:(EU-Grant)681405},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31349244},
      UT           = {WOS:000482010000002},
      doi          = {10.1088/1361-648X/ab360b},
      url          = {https://juser.fz-juelich.de/record/865061},
}