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

TL;DR

This study investigates the band gap of {eta}-PtO2 using various first-principles computational methods, revealing a range of band gap values and insights into the effects of Coulomb interactions.

Contribution

It provides a comparative analysis of band gap calculations for {eta}-PtO2 using GGA, GGA+U, GW, and hybrid functionals, highlighting convergence trends.

Findings

Band gap varies from ~0.46 eV to 1.80 eV across methods.

GW calculations tend to converge around 1.25 eV.

On-site Coulomb interaction influences bonding characteristics.

Abstract

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.