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@ARTICLE{Fukushima:155986,
      author       = {Fukushima, T. and Katayama-Yoshida, H. and Sato, K. and
                      Bihlmayer, G. and Mavropoulos, P. and Bauer, David and
                      Zeller, R. and Dederichs, P. H.},
      title        = {{H}ubbard {U} calculations for gap states in dilute
                      magnetic semiconductors},
      journal      = {Journal of physics / Condensed matter},
      volume       = {26},
      number       = {27},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2014-04906},
      pages        = {274202},
      year         = {2014},
      abstract     = {On the basis of constrained density functional theory, we
                      present ab initio calculations for the Hubbard U parameter
                      of transition metal impurities in dilute magnetic
                      semiconductors, choosing Mn in GaN as an example. The
                      calculations are performed by two methods: (i) the
                      Korringa–Kohn–Rostoker (KKR) Green function method for a
                      single Mn impurity in GaN and (ii) the full-potential
                      linearized augmented plane-wave (FLAPW) method for a large
                      supercell of GaN with a single Mn impurity in each cell. By
                      changing the occupancy of the majority t2 gap state of Mn,
                      we determine the U parameter either from the total energy
                      differences E(N + 1) and E(N − 1) of the (N ± 1)-electron
                      excited states with respect to the ground state energy E(N),
                      or by using the single-particle energies for $n_0\pm \frac
                      {1}{2}$ occupancies around the charge-neutral occupancy n0
                      (Janak's transition state model). The two methods give
                      nearly identical results. Moreover the values calculated by
                      the supercell method agree quite well with the Green
                      function values. We point out an important difference
                      between the 'global' U parameter calculated using Janak's
                      theorem and the 'local' U of the Hubbard model.},
      cin          = {IAS-1 / PGI-1 / IAS-3 / PGI-2 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      I:(DE-Juel1)IAS-3-20090406 / I:(DE-Juel1)PGI-2-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {422 - Spin-based and quantum information (POF2-422) /
                      Quantum description of nanoscale processes in materials
                      science $(jiff02_20120501)$},
      pid          = {G:(DE-HGF)POF2-422 / $G:(DE-Juel1)jiff02_20120501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000338702600005},
      doi          = {10.1088/0953-8984/26/27/274202},
      url          = {https://juser.fz-juelich.de/record/155986},
}