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

Yong Yang; Osamu Sugino; Takahisa Ohno

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

Strongly Correlated Electrons 2012-03-08 v2 Materials Science

Authors: Yong Yang , Osamu Sugino , Takahisa Ohno

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.

Keywords

density functional theory and electronic structure density functional theory

Cite

@article{arxiv.1109.1701,
  title  = {Band Gap of {\beta}-PtO2 from First-principles},
  author = {Yong Yang and Osamu Sugino and Takahisa Ohno},
  journal= {arXiv preprint arXiv:1109.1701},
  year   = {2012}
}

Comments

19 pages, 6 figures

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