%0 Journal Article
%A Grieshammer, Steffen Paul
%T First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures
%J Physical chemistry, chemical physics
%V 25
%N 9
%@ 1463-9076
%C Cambridge
%I RSC Publ.
%M FZJ-2024-02406
%P 7028 - 7031
%D 2023
%Z Weiterer Grant: DFG grant no. GR-5011/1-1
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 36809535
%U <Go to ISI:>//WOS:000935957000001
%R 10.1039/D2CP05978A
%U https://juser.fz-juelich.de/record/1024740