84 citations · 86 across the 2 of their papers we have counts for
2 papers
physics.comp-ph2013★ 2 cited
Extensions of the siesta dft code for simulation of molecules
Olivier Coulaud, Patrice Bordat, Pierre Fayon +3
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - U…
cond-mat.mtrl-sci2008★ 84 cited
First principles studies of SnTiO3 perovskite as a potential ferroelectric material
S. F. Matar, M. A. Subramanian, I. Baraille
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles…