Paulo Siani

Discovering Structural,Electronic, and ExcitonicProperties of Bulk, Nanostructured, and Doped C3N4 in Diamond- and Graphitic-Like Phases

Abstract In this systematic density functional theory study, we compare a standard gradient-corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relative to their ability to correctly reproduce structural a...