First-principles modeling of BaCeO_{3}: structure and stabilization of O vacancies by Pd-doping
| dc.creator | Bennett, Joseph W. | |
| dc.creator | Seshadri, Ram | |
| dc.creator | Scott, Susannah L. | |
| dc.creator | Rappe, Andrew M. | |
| dc.date | 2007-07-21 | |
| dc.date.accessioned | 2026-07-07T08:19:37Z | |
| dc.date.available | 2026-07-07T08:19:37Z | |
| dc.description | 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. | |
| dc.description | 6 pages, 4 tables and 6 figures | |
| dc.identifier | https://arxiv.org/abs/0707.3220 | |
| dc.identifier | http://arxiv.org/abs/0707.3220 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/134822 | |
| dc.subject | Materials Science | |
| dc.title | First-principles modeling of BaCeO_{3}: structure and stabilization of O vacancies by Pd-doping | |
| dc.type | text |