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• W2602000572 abstract "Using the GW method within many-body perturbation theory, we investigate the electronic properties of the rutile (011) surfaces with different reconstruction patterns. We find that keeping the Ti:O ratio on the reconstructedsurface to 1:2 enlarges the bandgap of the rutile (011) surface to ca. 4.0 eV. Increasing the content of O atoms in the surface can turn rutile into a semi-metal. For some surfaces, it is important to apply self-consistent GW calculation to get the correct charge distributions for the frontier orbitals, which are relevant to the photocatalytic behavior of TiO2." @default.
• W2602000572 created "2017-04-07" @default.
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• W2602000572 date "2017-03-22" @default.
• W2602000572 modified "2023-10-16" @default.
• W2602000572 title "Electronic structures of rutile (011)(2 × 1) surfaces: A many-body perturbation theory study" @default.
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• W2602000572 doi "https://doi.org/10.1063/1.4978793" @default.
• W2602000572 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28388157" @default.
• W2602000572 hasPublicationYear "2017" @default.
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