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001024740 1001_ $$0P:(DE-Juel1)167130$$aGrieshammer, Steffen Paul$$b0$$eCorresponding author
001024740 245__ $$aFirst principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures
001024740 260__ $$aCambridge$$bRSC Publ.$$c2023
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001024740 520__ $$aMelilite 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.
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