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| Hauptseite > Publikationsdatenbank > First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures > print |
| Hauptseite > Publikationsdatenbank > First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures > print |
| 001 | 1024740 | ||
| 005 | 20250203103147.0 | ||
| 024 | 7 | _ | |a 10.1039/D2CP05978A |2 doi |
| 024 | 7 | _ | |a 1463-9076 |2 ISSN |
| 024 | 7 | _ | |a 1463-9084 |2 ISSN |
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| 037 | _ | _ | |a FZJ-2024-02406 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Grieshammer, Steffen Paul |0 P:(DE-Juel1)167130 |b 0 |e Corresponding author |
| 245 | _ | _ | |a First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures |
| 260 | _ | _ | |a Cambridge |c 2023 |b RSC Publ. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1738570835_783 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 500 | _ | _ | |a Weiterer Grant: DFG grant no. GR-5011/1-1 |
| 520 | _ | _ | |a 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. |
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| 773 | _ | _ | |a 10.1039/D2CP05978A |g Vol. 25, no. 9, p. 7028 - 7031 |0 PERI:(DE-600)1476244-4 |n 9 |p 7028 - 7031 |t Physical chemistry, chemical physics |v 25 |y 2023 |x 1463-9076 |
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