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@ARTICLE{Grieshammer:840056,
      author       = {Grieshammer, Steffen Paul and Nakayama, Masanobu and
                      Martin, Manfred},
      title        = {{A}ssociation of defects in doped non-stoichiometric ceria
                      from first principles},
      journal      = {Physical chemistry, chemical physics},
      volume       = {18},
      number       = {5},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2017-07620},
      pages        = {3804 - 3811},
      year         = {2016},
      abstract     = {We investigate the interaction and distribution of defects
                      in doped non-stoichometric ceria Ce1−xRExO2−x/2−δ
                      (with RE = Lu, Y, Gd, Sm, Nd, and La) by combining DFT+U
                      calculations and Monte Carlo simulations. The concentrated
                      solution of defects in ceria is described by the pair
                      interactions of dopant ions, oxygen vacancies, and small
                      polarons. The calculated interaction energies for polarons
                      and oxygen vacancies are in agreement with experimental
                      results and previously reported calculations. Simulations
                      reveal that in thermodynamic equilibrium the configurational
                      energy decreases with increasing non-stoichiometry as well
                      as increasing dopant fraction similar to the observed
                      behavior of the enthalpy of reduction in experiments. This
                      effect is attributed to the attractive interaction of oxygen
                      vacancies with polarons and dopant ions.},
      cin          = {IEK-12 / JARA-HPC / JARA-ENERGY},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217 / $I:(DE-82)080012_20140620$ /
                      $I:(DE-82)080011_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:26763120},
      UT           = {WOS:000369508100050},
      doi          = {10.1039/C5CP07537H},
      url          = {https://juser.fz-juelich.de/record/840056},
}