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  4. Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2
 
research article

Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2

Boero, M.
•
Pasquarello, Alfredo  orcid-logo
•
Sarnthein, J.
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1997
Physical Review Letters

We report a first-principle study of the E(1) defect in alpha-quartz and of the analogous E'(gamma) defect in amorphous SiO2. Our calculation supports the attribution of both these defects to a positively charged oxygen vacancy. The ground-state configuration of these defects is characterized by a large local relaxation of the atomic network, which leads to a localization of the unpaired electron on a Si dangling bond. Using the calculated electronic spin densities, we fully characterize the hyperfine interactions with nearby Si-29. Our results explain well both the strong and the weak features that are observed in the experimental spectra.

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PhysRevLett.78.887.pdf

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Published version

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openaccess

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168.11 KB

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2854754d6b0aa0266327b88b96f37984

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