Band gap of β-PtO2 from first-principles

Abstract

We studied the band gap of β-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of the generalized gradient approximation (GGA), GGA+U, GW, and the hybrid functional methods. For the different types of calculations, the calculated band gap increases from ∼0.46 eV to 1.80 eV. In particular, the band gap by GW (conventional and self-consistent) calculation shows a tendency of converging to ∼1.25 ± 0.05 eV. The effect of on-site Coulomb interaction on the bonding characteristics is also analyzed.