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@ARTICLE{Rahmanizadeh:155920,
      author       = {Rahmanizadeh, K. and Wortmann, D. and Bihlmayer, G. and
                      Blügel, S.},
      title        = {{C}harge and orbital order at head-to-head domain walls in
                      {P}b{T}i{O}3},
      journal      = {Physical review / B},
      volume       = {90},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-04850},
      pages        = {115104},
      year         = {2014},
      abstract     = {At ferroelectric longitudinal domain walls there is an
                      uncompensated charge, which could form a two-dimensional
                      electron gas in the insulator. However, the uncompensated
                      charges can be accommodated by, e.g., defects or localized
                      states that split off from the conduction band. We carried
                      out density functional theory calculations to study these
                      scenarios in PbTiO3 with and without consideration of strong
                      correlation effects simulated via inclusion of a Hubbard
                      parameter U. The optimized structure and electronic
                      structure depend on the choice of this parameter: For
                      vanishing U, a broad, conducting domain wall is obtained,
                      while increasing U leads to localized Ti 3d states and an
                      insulating, sharp domain wall. We also investigated the
                      effects of varying the ferroelectric polarization on the
                      electronic structure of these domain walls.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000341239300004},
      doi          = {10.1103/PhysRevB.90.115104},
      url          = {https://juser.fz-juelich.de/record/155920},
}