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@ARTICLE{Montero:890940,
      author       = {Montero, Ana and Guimarães, Filipe Souza Mendes and
                      Lounis, Samir},
      title        = {{M}ultiple magnetic states of {C}o{P}c molecule on a
                      two-dimensional layer of {N}b{S}e 2},
      journal      = {Journal of physics / Condensed matter},
      volume       = {33},
      number       = {20},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2021-01262},
      pages        = {205802},
      year         = {2021},
      abstract     = {Molecular spintronics hinges on the detailed understanding
                      of electronic and magnetic properties of molecules
                      interfaced with various materials. Here we demonstrate with
                      ab-initio simulations that the prototypical
                      Co-phthalocyanine (CoPc) molecule can surprisingly develop
                      multi-spin states once deposited on the two-dimensional
                      2H-NbSe2 layer. Conventional calculations based on density
                      functional theory (DFT) show the existence of low, regular
                      and high spin states, which reduce to regular and high spins
                      states once correlations are incorporated with a DFT+U
                      approach. Depending on U, the ground state is either the low
                      spin or high spin state with energy differences affected by
                      the molecular orientation on top of the substrate. Our
                      results are compared to recent scanning probe measurements
                      and motivate further theoretical and experimental studies on
                      the unveiled rich multi-magnetic behavior of CoPc molecule.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {5211 - Topological Matter (POF4-521) / 5112 - Cross-Domain
                      Algorithms, Tools, Methods Labs (ATMLs) and Research Groups
                      (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(DE-HGF)POF4-5112},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33704093},
      UT           = {WOS:000645013500001},
      doi          = {10.1088/1361-648X/abed64},
      url          = {https://juser.fz-juelich.de/record/890940},
}