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@ARTICLE{Tas:910786,
      author       = {Tas, M. and Şaşıoğlu, E. and Blügel, S. and Mertig, I.
                      and Galanakis, I.},
      title        = {{A}b initio calculation of the {H}ubbard {U} and {H}und
                      exchange {J} in local moment magnets: {T}he case of
                      {M}n-based full {H}eusler compounds},
      journal      = {Physical review materials},
      volume       = {6},
      number       = {11},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2022-04138},
      pages        = {114401},
      year         = {2022},
      abstract     = {Mn-based full Heusler compounds possess well-defined local
                      atomic Mn moments, and thus the correlation effects between
                      localized d electrons are expected to play an important role
                      in determining the electronic and magnetic properties of
                      these materials. Employing ab initio calculations in
                      conjunction with the constrained random-phase approximation
                      (cRPA) method, we calculate the strength of the effective
                      on-site Coulomb interaction parameters (Hubbard U and Hund
                      exchange J) in the case of X2MnZ full Heusler compounds with
                      X being one of Ni, Pd, or Cu, and Z being one of In, Sn, Sb,
                      or Te. We show that the Z element (or sp element) in Heusler
                      compounds significantly reduces the strength of the Hubbard
                      U parameter for Mn 3d electrons compared to the elementary
                      bulk Mn. On the contrary, the effect of the sp atom on the
                      strength of the U parameter of Ni, Cu, or Pd valence d
                      electrons is not so substantial with respect to the
                      elementary bulk values. The U values for all
                      transition-metal atoms decrease with increasing sp electron
                      numbers in the In-Sn-Sb-Te sequence. Our cRPA calculations
                      reveal that despite their well-defined local magnetic
                      moments, the Mn-based full Heusler alloys fall into the
                      category of the weakly correlated materials.},
      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:000884781000003},
      doi          = {10.1103/PhysRevMaterials.6.114401},
      url          = {https://juser.fz-juelich.de/record/910786},
}