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@ARTICLE{Neroni:865035,
      author       = {Neroni, A. and Şaşıoğlu, E. and Hadipour, H. and
                      Friedrich, Christoph and Blügel, S. and Mertig, I. and
                      Ležaić, M.},
      title        = {{F}irst-principles calculation of the effective on-site
                      {C}oulomb interaction parameters for {S}r2 {ABO}6 ({A} =
                      {C}r, {M}n, {F}e, {C}o, {N}i, and {B} = {M}o, {W}) double
                      perovskites},
      journal      = {Physical review / B},
      volume       = {100},
      number       = {11},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2019-04600},
      pages        = {115113},
      year         = {2019},
      abstract     = {Double perovskites (DPs) are a large family of compounds
                      that exhibit a wide range of properties of both fundamental
                      and potential technological interest. Due to the presence of
                      3d,4d, or 5d transition metal atoms with narrow t2g and eg
                      bands in DPs, the correlation effects play an important role
                      for the properties of these materials, leading to diverse
                      physical phenomena, such as colossal magnetoresistance,
                      ferroelectricity, magnetism, and superconductivity. By
                      employing the constrained random-phase approximation within
                      the full-potential linearized augmented-plane-wave method,
                      we have calculated the effective on-site Coulomb interaction
                      parameters between localized d electrons in
                      Sr2ABO6(A=Cr,Mn,Fe,Co,Ni, and B=Mo,W) DPs. We find that the
                      correlated subspace can be defined to contain only the eg
                      states in Ni-based compounds, leading to a simple two-band
                      low-energy model, whereas at least an eight-orbital (d+t2g)
                      model is necessary for the other compounds. Except for Ni,
                      the U values for A sites in Mo (W) based compounds are
                      around 4 eV (4.5 eV), and they are almost independent of the
                      3d electron number, while the U for Mo (W) t2g electrons
                      slightly decreases with increasing 3d electron number, from
                      3 to 2.5 eV. Moreover, our calculations reveal that the
                      contribution of the 3d→3d channel to the total electronic
                      screening is larger in DPs than the corresponding
                      contribution in elementary transition metals},
      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:000485192000001},
      doi          = {10.1103/PhysRevB.100.115113},
      url          = {https://juser.fz-juelich.de/record/865035},
}