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@ARTICLE{Seth:841270,
      author       = {Seth, Priyanka and Peil, Oleg E. and Pourovskii, Leonid and
                      Betzinger, Markus and Friedrich, Christoph and Parcollet,
                      Olivier and Biermann, Silke and Aryasetiawan, Ferdi and
                      Georges, Antoine},
      title        = {{R}enormalization of effective interactions in a negative
                      charge transfer insulator},
      journal      = {Physical review / B},
      volume       = {96},
      number       = {20},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2017-08362},
      pages        = {205139},
      year         = {2017},
      abstract     = {We compute from first principles the effective interaction
                      parameters appropriate for a low-energy description of the
                      rare-earth nickelate LuNiO3 involving the partially occupied
                      eg states only. The calculation uses the constrained
                      random-phase approximation and reveals that the effective
                      on-site Coulomb repulsion is strongly reduced by screening
                      effects involving the oxygen-p and nickel-t2g states. The
                      long-range component of the effective low-energy interaction
                      is also found to be sizable. As a result, the effective
                      on-site interaction between parallel-spin electrons is
                      reduced down to a small negative value. This validates
                      effective low-energy theories of these materials that were
                      proposed earlier. Electronic structure methods combined with
                      dynamical mean-field theory are used to construct and solve
                      an appropriate low-energy model and explore its phase
                      diagram as a function of the on-site repulsion and Hund's
                      coupling. For the calculated values of these effective
                      interactions, we find that in agreement with experiments,
                      LuNiO3 is a metal without disproportionation of the eg
                      occupancy when considered in its orthorhombic structure,
                      while the monoclinic phase is a disproportionated
                      insulator.},
      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)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000415889800002},
      doi          = {10.1103/PhysRevB.96.205139},
      url          = {https://juser.fz-juelich.de/record/841270},
}