Formation energy of threefold coordinated oxygen in SiO2 systems

Using density functional calculations in the generalized gradient approximation, the excitation energy for the formation of a threefold coordinated oxygen atom is evaluated. The bistable E-1' defect of alpha-quartz in the neutral charge state is used as a model system. The puckered configuration which shows a threefold coordinated oxygen center together with a doubly occupied silicon dangling bond is found to be at 2.7 eV higher energy than the Si-Si dimer configuration. (C) 2000 Elsevier Science B.V. All rights reserved.


Published in:
Applied Surface Science, 166, 1-4, 451-454
Year:
2000
ISSN:
0169-4332
Other identifiers:
Laboratories:




 Record created 2009-10-08, last modified 2018-09-13


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