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@ARTICLE{Grieshammer:861959,
      author       = {Grieshammer, Steffen Paul},
      title        = {{I}nfluence of the lattice constant on defects in cerium
                      oxide},
      journal      = {Physical chemistry, chemical physics},
      volume       = {20},
      number       = {30},
      issn         = {1463-9084},
      address      = {Cambridge},
      publisher    = {RSC Publ.66479},
      reportid     = {FZJ-2019-02364},
      pages        = {19792 - 19799},
      year         = {2018},
      abstract     = {The lattice constant has a crucial effect on the defect
                      chemistry and defect kinetics in solid state materials.
                      However, within density functional theory, some functionals
                      perform badly in reproducing the experimental lattice
                      constant. In this study, energies of defect formation,
                      interaction and migration in the model system ceria were
                      calculated for different lattice constants to investigate
                      the impact on the energies. The GGA+U functional in the PBE
                      and PBEsol parametrization as well as the hybrid functional
                      HSE06 were applied and results are compared among these
                      three commonly applied functionals. The results suggest a
                      strong influence of the lattice constant on the energies
                      especially regarding oxygen ion migration. This influence
                      has an impact on the accurate prediction of defect
                      properties from first principles but can also be utilized
                      for specific tailoring of material properties by
                      chemo-mechanical design. In addition, the issue of the
                      correct lattice constant, which should be used in the defect
                      calculations, is discussed in this paper.},
      cin          = {IEK-12 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217 / $I:(DE-82)080012_20140620$},
      pnm          = {131 - Electrochemical Storage (POF3-131) / Ab-initio study
                      of structure, conductivity and thermodynamics of doped and
                      non-stoichiometric ceria $(jara0035_20141101)$},
      pid          = {G:(DE-HGF)POF3-131 / $G:(DE-Juel1)jara0035_20141101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30027947},
      UT           = {WOS:000441583300004},
      doi          = {10.1039/C8CP03677B},
      url          = {https://juser.fz-juelich.de/record/861959},
}