96 citations · 96 across the 2 of their papers we have counts for
6 papers
The Effect of Symmetry Lowering on the Dielectric Response of
Joseph W. Bennett, Ilya Grinberg, Andrew M. Rappe
We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO perovskite. A previous study [Arkbarzadeh {\em et al.} Phys. Rev.…
Orbital-Specific Modeling of CO Chemisorption
Sara E. Mason, Ilya Grinberg, Andrew M. Rappe
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbita…
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 {…
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…
Local Structure and Macroscopic Properties in PMN-PT and PZN-PT solid solutions
Ilya Grinberg, Andrew M. Rappe
We have examined the local structure of PMN-PT and PZN-PT solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be…
First-principles extrapolation method for accurate CO adsorption energies on metal surfaces
Sara E. Mason, Ilya Grinberg, Andrew M. Rappe
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry m…