514 citations · 1.4k across the 41 of their papers we have counts for
Showing 2007 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2007★ 31 cited
Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
W. A. Al-Saidi, E. J. Walter, A. M. Rappe
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the or…
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…