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

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.


Published in:
Physical Review Letters, 78, 5, 887-890
Year:
1997
ISSN:
0031-9007
Laboratories:




 Record created 2009-10-08, last modified 2018-03-17


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