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- W2007191715 abstract "Hartree-Fock (HF) energy-band calculations on TiO are in qualitative disagreement with those obtained with use of statistical exchange ($Xensuremath{alpha}$). While all $Xensuremath{alpha}$ results have a 2-8-eV gap between the Ti $3d$ and O $2p$ bands, the HF results show largely overlapping $2pensuremath{-}3d$ bands. The HF result is supported experimentally by the absence of any gap in the experimental valence x-ray-photoemission-spectroscopy spectrum. Reasons for the apparent failure of $Xensuremath{alpha}$ theory on this material, and not on other materials are suggested." @default.
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- W2007191715 date "1977-08-15" @default.
- W2007191715 modified "2023-09-26" @default.
- W2007191715 title "Significant Differences between Hartree-Fock and Local-Exchange Energy Bands for TiO" @default.
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- W2007191715 doi "https://doi.org/10.1103/physrevlett.39.418" @default.
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