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cond-mat.mtrl-sci2005
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 {…
cond-mat.mtrl-sci2005
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…