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@ARTICLE{Koettgen:885476,
      author       = {Koettgen, Julius and Martin, Manfred},
      title        = {{T}he {E}ffect of {J}ump {A}ttempt {F}requencies on the
                      {I}onic {C}onductivity of {D}oped {C}eria},
      journal      = {The journal of physical chemistry / C},
      volume       = {123},
      number       = {32},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2020-03859},
      pages        = {19437 - 19446},
      year         = {2019},
      abstract     = {The macroscopic oxygen ion conductivity in doped ceria is
                      determined by the microscopic activation energy barriers and
                      jump attempt frequencies of oxygen ion jumps. While the
                      influence of the local jump environment on the migration
                      energy is widely investigated, its influence on the attempt
                      frequency is rarely investigated. In this work, attempt
                      frequencies in Sm, Yb, and Gd doped ceria are calculated
                      using density functional theory. Moreover, ionic
                      conductivities for varying local jump attempt frequencies in
                      different jump environments are investigated using Kinetic
                      Monte Carlo simulations. For doping along the migration
                      pathway, where the migrating oxygen ion passes between two
                      adjacent cations, large dopants lead to an increase and
                      small dopants to a decrease in the attempt frequency. Sm
                      doping in nearest neighborhood to the start position of the
                      migrating oxygen vacancy also leads to an increase in
                      attempt frequency. Kinetic Monte Carlo simulations show that
                      at intermediate Sm dopant fractions oxygen vacancies
                      frequently jump toward and away from dopants explaining why
                      for Sm doped ceria one of the highest conductivities for a
                      ternary cerium oxide was measured due to its low
                      dopant-oxygen vacancy association in both nearest and
                      next-nearest neighborhood.},
      ddc          = {530},
      pnm          = {The ionic conductivity maximum in doped solids
                      $(jhpc27_20181101)$},
      pid          = {$G:(DE-Juel1)jhpc27_20181101$},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.jpcc.9b06946},
      url          = {https://juser.fz-juelich.de/record/885476},
}