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- W1963905511 abstract "We report the results of first-principle molecular orbital (MO) calculations of amorphous silicon dioxides (Si27O7236−). The first-principles MO method was applied on this cluster, which was taken out of a large amorphous cluster (Si400O800) made by MD calculation. We employed Madelung potential to consider the effects of the remainder atoms out of the larger cluster, and we obtained a density of states (DOS) and partial density of states (PDOS), which could be compared with the experimental results; Si–K, Si–L23, and O–K X-ray emission (or absorption) spectra and near-edge X-ray-absorption fine structures. We calculated the electron structures of this cluster under a uniform electric field (∼10 MV/cm). O2p orbital was affected by the electric field." @default.
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- W1963905511 date "1999-11-01" @default.
- W1963905511 modified "2023-09-27" @default.
- W1963905511 title "Electron structure of amorphous SiO2 under strong electric field using DV-Xα" @default.
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- W1963905511 doi "https://doi.org/10.1016/s0022-3093(99)00533-5" @default.
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