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@ARTICLE{Grieshammer:1024740,
      author       = {Grieshammer, Steffen Paul},
      title        = {{F}irst principles approach for promising oxide ion
                      conducting {AB} {G}a 3 {O} 7 melilite structures},
      journal      = {Physical chemistry, chemical physics},
      volume       = {25},
      number       = {9},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {FZJ-2024-02406},
      pages        = {7028 - 7031},
      year         = {2023},
      note         = {Weiterer Grant: DFG grant no. GR-5011/1-1},
      abstract     = {Melilite type structures of the general composition
                      A3+1+xB2+1−xGa3O7+x/2 provide high oxide ion conductivity
                      for x > 0 due to the presence of mobile oxide interstitials.
                      While the structure can accommodate a variety of A- and
                      B-cations, compositions besides La3+/Sr2+ are rarely
                      investigated and the literature is inconclusive. In this
                      contribution, combinations of A-cations (Ce, La, Nd, Pr, Sm)
                      and B-cations (Mg, Ca, Sr, Ba) are investigated by density
                      functional theory calculations. Two criteria for high ionic
                      conductivity are examined: The variation of the site
                      energies for different configurations and the average
                      migration barriers. Promising combinations of cations are
                      suggested for further investigation.},
      cin          = {IEK-12},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36809535},
      UT           = {WOS:000935957000001},
      doi          = {10.1039/D2CP05978A},
      url          = {https://juser.fz-juelich.de/record/1024740},
}