First-principles modeling of BaCeO_{3}: structure and stabilization of O vacancies by Pd-doping
Abstract
We use first-principles density functional theory (DFT) calculations to investigate the ground state structures of both BaCeO_{3} (BC) and Pd-doped BC (BCP). The relaxed structures match closely with recent experimental scattering studies, and also provide a local picture of how the BC perovskite lattice accommodates Pd. Both stoichiometric and oxygen-deficient materials are considered, and structures with an O vacancy adjacent to each Pd are predicted to be favored. The oxidation state of Pd in each doped structure is investigated through a structural analysis, the results of which are supported by an orbital-resolved projected density of states. The vacancy stabilization by Pd in BCP is explained through redox chemistry and lattice strain relief.
- Publication:
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arXiv e-prints
- Pub Date:
- July 2007
- DOI:
- 10.48550/arXiv.0707.3220
- arXiv:
- arXiv:0707.3220
- Bibcode:
- 2007arXiv0707.3220B
- Keywords:
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- Condensed Matter - Materials Science
- E-Print:
- 6 pages, 4 tables and 6 figures