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@ARTICLE{Koettgen:841651,
      author       = {Koettgen, Julius and Zacherle, Tobias and Grieshammer,
                      Steffen Paul and Martin, Manfred},
      title        = {{A}b initio calculation of the attempt frequency of oxygen
                      diffusion in pure and samarium doped ceria},
      journal      = {Physical chemistry, chemical physics},
      volume       = {19},
      number       = {15},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-08681},
      pages        = {9957 - 9973},
      year         = {2017},
      abstract     = {The rate of oxygen ion jumps in a solid oxide depends not
                      only on the activation energy but also on the
                      pre-exponential factor of diffusion. In order to allow a
                      fully ab initio prediction of the oxygen ion conductivity in
                      pure and samarium doped ceria, we calculated the attempt
                      frequency for an oxygen ion jump from first principles
                      combining DFT+U, the NEB method, phonon calculations and the
                      transition state theory. Different definitions of the jump
                      attempt frequency are presented. The equivalence of the
                      Eyring and the Vineyard method is shown without restriction
                      to the Gamma point. Convergence checks of the phonon mesh
                      reveal that the common reduction to the Gamma point is not
                      sufficient to calculate the attempt frequency. Calculations
                      of Sm doped ceria revealed an increase of the prefactor. The
                      attempt frequency for the constant pressure case in
                      quasi-harmonic approximation is larger than the attempt
                      frequency at constant volume in harmonic approximation. The
                      calculated electronic energies, enthalpies and entropies of
                      migration are in agreement with the experimental diffusion
                      coefficients and activation energies.},
      cin          = {IEK-12 / JARA-ENERGY / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217 / $I:(DE-82)080011_20140620$ /
                      $I:(DE-82)080012_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131) / Attempt
                      frequency of oxygen ion jumps in doped ceria
                      $(jhpc27_20151101)$ / Ab-initio study of structure,
                      conductivity and thermodynamics of doped and
                      non-stoichiometric ceria $(jara0035_20141101)$ / Defect
                      formation and migration in zirconia from first principles
                      $(jara0071_20131101)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jhpc27_20151101$ /
                      $G:(DE-Juel1)jara0035_20141101$ /
                      $G:(DE-Juel1)jara0071_20131101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:28361150},
      UT           = {WOS:000399383100028},
      doi          = {10.1039/C6CP04802A},
      url          = {https://juser.fz-juelich.de/record/841651},
}