| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5422821 | Surface Science | 2012 | 10 Pages |
Abstract
⺠The rhombohedral BaCeO3 structure is optimized using DFT + U method. ⺠Formation of (100) surfaces of BaCeO3 via crystal cleavage is found more favorable than (110) and (111) surfaces. ⺠The BaO(100) and BaCeO(110) are only the stable terminations with respect to decomposition into constituent oxides and metals. ⺠CeO2(100) and O(110) terminations have the lowest vacancy formation energies.
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Physical and Theoretical Chemistry
Authors
M. Shishkin, T. Ziegler,