most citedFirst-principles modeling of BaCeO_{3}: structure and stabilization of O vacancies by Pd-doping

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cond-mat.mtrl-sci2007★ 1 cited

First-principles modeling of BaCeO_{3}: structure and stabilization of O vacancies by Pd-doping

Joseph W. Bennett, Ram Seshadri, Susannah L. Scott +1

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…