514 citations · 1.4k across the 41 of their papers we have counts for
4 papers · 2 filters
Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces
Sara E. Mason, Ilya Grinberg, Andrew M. Rappe
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {…
Short-circuit boundary conditions in ferroelectric PbTiO thin films
Alexie M. Kolpak, Na Sai, Andrew M. Rappe
We examine the application of short-circuit electrical boundary conditions in density functional theory calculations of ferroelectric thin films. Modeling PbTiO films with Pt e…
Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations
Ilya Grinberg, Matthew R. Suchomel, P. K. Davies +1
Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovs…
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…