Band gap of β-PtO2 from first-principles | Zendy

Yong Yang | Zendy; Osamu Sugino | Zendy; Takahisa Ohno | Zendy

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Band gap of β-PtO2 from first-principles

Author(s) -

Yong Yang,

Osamu Sugino,

Takahisa Ohno

Publication year - 2012

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4733348

Subject(s) - band gap , density functional theory , coulomb , hybrid functional , condensed matter physics , electronic band structure , materials science , physics , computational chemistry , chemistry , quantum mechanics , electron

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

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