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@ARTICLE{Goikoetxea:908751,
      author       = {Goikoetxea, J. and Friedrich, C. and Bihlmayer, G. and
                      Blügel, S. and Arnau, A. and Blanco-Rey, M.},
      title        = {{M}ultiplet effects in the electronic correlation of
                      one-dimensional magnetic transition metal oxides on metals},
      journal      = {Physical review / B},
      volume       = {106},
      number       = {3},
      issn         = {1098-0121},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2022-02807},
      pages        = {035130},
      year         = {2022},
      abstract     = {We use the constrained random-phase approximation (cRPA)
                      method to calculate the Hubbard U parameter in four
                      one-dimensional magnetic transition metal atom oxides of
                      composition XO2 (X = Mn, Fe, Co, Ni) on Ir(100). In addition
                      to the expected screening of the oxide, i.e., a significant
                      reduction of the U value by the presence of the metal
                      substrate, we find a strong dependence on the electronic
                      configuration (multiplet) of the X(d) orbital. Each
                      particular electronic configuration attained by atom X is
                      dictated by the O ligands, as well as by the charge transfer
                      and hybridization with the Ir(100) substrate. We find that
                      MnO2 and NiO2 chains exhibit two different screening
                      regimes, while the case of CoO2 is somewhere in between. The
                      electronic structure of the MnO2 chain remains almost
                      unchanged upon adsorption. Therefore, in this regime, the
                      additional screening is predominantly generated by the
                      electrons of the neighboring metal surface atoms. The
                      screening strength for NiO2/Ir(100) is found to depend on
                      the Ni(d) configuration in the adsorbed state. The case of
                      FeO2 shows an exceptional behavior, as it is the only
                      insulating system in the absence of the metallic substrate
                      and, thus, it has the largest U value. However, this value
                      is significantly reduced by the two mentioned screening
                      effects after adsorption.},
      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          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000832544900003},
      doi          = {10.1103/PhysRevB.106.035130},
      url          = {https://juser.fz-juelich.de/record/908751},
}