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

Y. Makino, K. Hirao, K. Kawamura, I. Tanaka, H. Adachi

Research output: Contribution to journalConference articlepeer-review

6 Citations (Scopus)

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 (approximately 10 MV/cm). O2p orbital was affected by the electric field.

Original languageEnglish
Pages (from-to)121-126
Number of pages6
JournalJournal of Non-Crystalline Solids
Volume259
Issue number1-3
DOIs
Publication statusPublished - Nov 2 1999
EventProceedings of the 1998 Symposium on Advances in Photonic Glasses - Kyongju, Korea
Duration: Sep 20 1998Sep 23 1998

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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