Band gap of β-PtO2 from first-principles
Source abstract
Abstract
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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Research context
OpenAlex topics: Advanced Chemical Physics Studies · Nuclear Materials and Properties · Transition Metal Oxide Nanomaterials
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Affiliations
National Institute for Materials Science (NIMS) 1 Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), , Tsukuba, 305-0047, Japan
University of Tokyo 2 Institute for Solid State Physics, , 5-1-5 Kashiwanoha, Kashiwa 277-8581, Japan
National Institute for Materials Science (NIMS) 3 Computational Materials Science Unit, , Tsukuba, 305-0047, Japan
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