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@ARTICLE{Wu:5600,
      author       = {Wu, H. and Burnus, T.},
      title        = {{S}pin and orbital states in {L}a1.5 {S}r0.5 {C}o{O}4
                      studied by electronic structure calculations},
      journal      = {Physical review / B},
      volume       = {80},
      number       = {8},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-5600},
      pages        = {081105},
      year         = {2009},
      note         = {This work was supported by the Deutsche
                      Forschungsgemeinschaft through SFB 608.},
      abstract     = {Electronic structure of the layered perovskite
                      La1.5Sr0.5CoO4 with a checkerboard Co2+/Co3+ charge order is
                      studied, using the local-spin-density approximation plus
                      Hubbard U calculations including also the spin-orbit
                      coupling and multiplet effect. Our results show that the
                      Co2+ ion is in a high spin state (HS, t(2g)(5)e(g)(2)) and
                      Co3+ low spin state (LS, t(2g)(6)). Due to a small Co2+
                      t(2g) crystal field splitting, the spin-orbit interaction
                      produces an orbital moment of 0.26 mu(B) and accounts for
                      the observed easy in-plane magnetism. Moreover, we find that
                      the Co3+ intermediate spin state (IS, t(2g)(5)e(g)(1)) has a
                      multiplet splitting of several tenths of eV and the
                      lowest-lying one is still higher than the LS ground state by
                      120 meV, and that the Co3+ HS state (t(2g)(4)e(g)(2)) is
                      more unstable by 310 meV. Either the IS or HS Co3+ ions
                      would give rise to a wrong magnetic order and anisotropy.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000269639300005},
      doi          = {10.1103/PhysRevB.80.081105},
      url          = {https://juser.fz-juelich.de/record/5600},
}