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

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

doi:10.1016/S0022-3093(99)00533-5

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 journal › Conference article › peer-review

6 Citations (Scopus)

Abstract

We report the results of first-principle molecular orbital (MO) calculations of amorphous silicon dioxides (Si₂₇O₇₂^36-). 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 language	English
Pages (from-to)	121-126
Number of pages	6
Journal	Journal of Non-Crystalline Solids
Volume	259
Issue number	1-3
DOIs	https://doi.org/10.1016/S0022-3093(99)00533-5
Publication status	Published - Nov 2 1999
Event	Proceedings of the 1998 Symposium on Advances in Photonic Glasses - Kyongju, Korea Duration: Sept 20 1998 → Sept 23 1998

ASJC Scopus subject areas

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

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10.1016/S0022-3093(99)00533-5

Cite this

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title = "Electron structure of amorphous SiO2 under strong electric field using DV-Xα",

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.",

author = "Y. Makino and K. Hirao and K. Kawamura and I. Tanaka and H. Adachi",

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T1 - Electron structure of amorphous SiO2 under strong electric field using DV-Xα

AU - Makino, Y.

AU - Hirao, K.

AU - Kawamura, K.

AU - Tanaka, I.

AU - Adachi, H.

PY - 1999/11/2

Y1 - 1999/11/2

N2 - 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.

AB - 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.

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JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

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Y2 - 20 September 1998 through 23 September 1998

ER -

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

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