Electron structure of amorphous SiO2 under strong electric field using DV-X alpha

We report the results of first-principle molecular orbital (MO) calculation s of amorphous silicon dioxides (Si27O7236-). The first-principles MO metho d was applied on this cluster, which was taken out of a large amorphous clu ster (S400O800) made by MD calculation. We employed Madelung potential to c onsider the effects of the remainder atoms out of the larger cluster, and w e obtained a density of states (DOS) and partial density of states (PDOS), which could be compared with the experimental results; Si-K, Si-L-23, and O -K X-ray emission (or absorption) spectra and near-edge X-ray-absorption fi ne structures. We calculated the electron structures of this cluster under a uniform electric field (similar to 10 MV/cm). O2p orbital was affected by the electric held. (C) 1999 Elsevier Science B.V. All rights reserved.