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Band Gap of β-PtO2 from First-principles

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 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.

preprint2012arXivOpen access
Yong YangOsamu SuginoTakahisa Ohno
cond-mat.str-elcond-mat.mtrl-sci
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Yong YangOsamu SuginoTakahisa Ohno

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