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@ARTICLE{AlZubi:866114,
      author       = {Al-Zubi, Ali and Bihlmayer, Gustav and Blügel, Stefan},
      title        = {{E}lectronic {S}tructure of oxygen deficient {S}r{T}i{O}3
                      and {S}r2{T}i{O}4},
      journal      = {Crystals},
      volume       = {9},
      number       = {11},
      issn         = {2073-4352},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2019-05333},
      pages        = {580},
      year         = {2019},
      abstract     = {The conductive behavior of the perovskite SrTiO 3 is
                      strongly influenced by the presence of oxygen vacancies in
                      this material, therefore the identification of such defects
                      with spectroscopic methods is of high importance. We use
                      density functional theory to characterize the defect-induced
                      states in SrTiO 3 and Sr 2 TiO 4 . Their signatures at the
                      surface, the visibility for scanning tunneling spectroscopy
                      and locally conductive atomic force microscopy, and the
                      core-level shifts observed on Ti atoms in the vicinity of
                      the defect are studied. In particular, we find that the
                      exact location of the defect state (e.g., in SrO or TiO 2
                      planes relative to the surface) are decisive for their
                      visibility for scanning-probe methods. Moreover, the usual
                      distinction between Ti 3+ and Ti 2+ species, which can occur
                      near defects or their aggregates, cannot be directly
                      translated in characteristic shifts of the core levels. The
                      width of the defect-induced in-gap states is found to depend
                      critically on the arrangement of the defects. This also has
                      consequences for the spectroscopic signatures observed in
                      so-called resistive switching phenomena},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Magnetic Anisotropy of Metallic Layered Systems and
                      Nanostructures $(jiff13_20131101)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff13_20131101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000502270800035},
      doi          = {10.3390/cryst9110580},
      url          = {https://juser.fz-juelich.de/record/866114},
}