Local s, p and d charge distributions and X-ray emission bands of SiO2: alpha -quartz and stishovite
Local s, p and d charge distributions and X-ray emission bands of SiO2: alpha -quartz and stishovite
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SiO2：α-石英和石英的局部 s、p 和 d 电荷分布和 X 射线发射带
DOI：
10.1088/0953-8984/5/7/013
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
G. Wiech
中科院分区：
文献类型：
--
作者：
A. Šimůnek;J. Vackár;G. Wiech
本文对4：2配位α-石英和6：3配位方石英的电子结构和X射线Si K和Si L发射带进行了实验和理论研究。参与X射线价带谱的原子状态的性质被确定。特别是长期存在的争议的Si 3d类状态的作用进行了分析，显然，Si 3d类电子本质上有助于Si L发射带的强度。计算了Si的总态密度、局域分态密度、Si球和O球中s、p、d电荷分量的比值以及Si的K、L发射带。它们的测量光谱与计算光谱之间有很好的一致性。给出了与Si K发射带相反，Si L发射带对α-石英和硅石英的局部晶体结构不敏感的原因。
An experimental and theoretical study of the electronic structure and the X-ray Si K and Si L emission bands of 4:2-coordinated alpha -quartz and 6:3-coordinated stishovite is presented. The nature of atomic states participating in the X-ray valence band spectra is identified. In particular the long-standing controversy about the role of Si 3d-like states is analysed; evidently, Si 3d-like electrons essentially contribute to the intensity of Si L emission bands. The authors have calculated the total density of states, the local partial densities of states, the ratios of the s, p and d charge components inside silicon and oxygen sited spheres, and the Si K and Si L emission bands. There is good agreement between their measured and calculated spectra. Reasons are given why in contrast with the Si K emission bands the Si L emission bands are insensitive to the local crystal structure of alpha -quartz and stishovite.