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@ARTICLE{Meyer:818170,
      author       = {Meyer, René and Zurhelle, Alexander F. and De Souza, Roger
                      A. and Waser, R. and Gunkel, Felix},
      title        = {{D}ynamics of the metal-insulator transition of donor-doped
                      {S}r{T}i {O} $_{3}$},
      journal      = {Physical review / B},
      volume       = {94},
      number       = {11},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2016-04679},
      pages        = {115408},
      year         = {2016},
      abstract     = {The electrical properties of donor-doped SrTiO3 (n-STO) are
                      profoundly affected by an oxidation-induced metal-insulator
                      transition (MIT). Here we employ dynamical numerical
                      simulations to examine the high-temperature MIT of n-STO
                      over a large range of time and length scales. The
                      simulations are based on the Nernst-Planck equations, the
                      continuity equations, and the Poisson equation, in
                      combination with surface lattice disorder equilibria serving
                      as time-dependent boundary conditions. The simulations
                      reveal that n-STO, upon oxidation, develops a kinetic space
                      charge region (SCR) in the near-surface region. The surface
                      concentrations of the variously mobile defects (electrons,
                      Sr vacancies, and O vacancies) are found to vary over time
                      and to differ considerably from the values of the new
                      equilibrium. The formation of the SCR in which electrons are
                      strongly depleted occurs within nanoseconds, i.e., it yields
                      a fast MIT in the near-surface region during the oxidation
                      process. As a result of charge (over-)compensation by Sr
                      vacancies incorporated at the surface of n-STO, this SCR is
                      much more pronounced than conventionally expected. In
                      addition, we find an anomalous increase of O vacancy
                      concentration at the surface upon oxidation caused by the
                      SCR. Our simulations show that the SCR fades in the long
                      term as a result of the slow in-diffusion of Sr vacancies.
                      We discuss implications for the electrical conductivity of
                      n-STO crystals used as substrates for epitaxial oxide thin
                      films, of n-STO thin films and interfaces, and of
                      polycrystalline n-STO with various functionalities.},
      cin          = {PGI-7 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-7-20110106 / $I:(DE-82)080009_20140620$},
      pnm          = {521 - Controlling Electron Charge-Based Phenomena
                      (POF3-521)},
      pid          = {G:(DE-HGF)POF3-521},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000383232800009},
      doi          = {10.1103/PhysRevB.94.115408},
      url          = {https://juser.fz-juelich.de/record/818170},
}