TY  - JOUR
AU  - Grieshammer, Steffen Paul
TI  - First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures
JO  - Physical chemistry, chemical physics
VL  - 25
IS  - 9
SN  - 1463-9076
CY  - Cambridge
PB  - RSC Publ.
M1  - FZJ-2024-02406
SP  - 7028 - 7031
PY  - 2023
N1  - Weiterer Grant: DFG grant no. GR-5011/1-1
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 36809535
UR  - <Go to ISI:>//WOS:000935957000001
DO  - DOI:10.1039/D2CP05978A
UR  - https://juser.fz-juelich.de/record/1024740
ER  -