293 citations · 293 across the 1 of their papers we have counts for
4 papers
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…
Designed nonlocal pseudopotentials for enhanced transferability
Nicholas J. Ramer, Andrew M. Rappe
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander…