293 citations · 325 across the 3 of their papers we have counts for
5 papers · 1 filter
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…
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…
Ferroelectricity in ultra-thin perovskite films
Na Sai, Alexie M. Kolpak, Andrew M. Rappe
We report studies of ferroelectricity in ultra-thin perovskite films with realistic electrodes. The results reveal stable ferroelectric states in thin films less than 10 Åthick wit…
Geometric Formulation of Unique Quantum Stress Fields
Christopher L. Rogers, Andrew M. Rappe
We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and ex…
First Principles Study of Carbon Monoxide Adsorption on Zirconia-Supported Copper
Eric J. Walter, Steven P. Lewis, Andrew M. Rappe
We have calculated the adsorption energy of carbon monoxide on a monolayer of copper adsorbed on the (111) face of cubic zirconia. We investigate the structural parameters of three…