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- W2048045703 abstract "First-principles molecular orbital calculations for the electronic states of hydrogen in ZrO2 have been carried out using the discrete variational-Xα cluster method. Both the band gap energy and the valence band structure of ZrO2 are in good agreement with experimental results. By the introduction of a hydrogen atom, a new impurity level appears below the conduction band and the band gap is greatly reduced. Calculated partial density of states of the H 1s component in the band gap reproduces the experimental results obtained by means of Mott–Schottky analysis. The dominant chemical bond in ZrO2 is found to be the strong ionic bond between Zr and O atoms, and the bonding character is hardly modified by the hydrogen content." @default.
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- W2048045703 date "2002-01-01" @default.
- W2048045703 modified "2023-10-16" @default.
- W2048045703 title "Electronic states of hydrogen in zirconium oxide" @default.
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- W2048045703 doi "https://doi.org/10.1016/s0925-8388(01)01447-5" @default.
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