Band Gap of {\beta}-PtO2 from First-principles

Research paper by Yong Yang, Osamu Sugino, Takahisa Ohno

Indexed on: 07 Mar '12Published on: 07 Mar '12Published in: Physics - Strongly Correlated Electrons


We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid functional method. For 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 \pm 0.05 eV. Effect of the on-site Coulomb interaction on the bonding characteristics is also analyzed.