Abstract
Large, asymmetric atomic relaxations are important features of oxygen-vacancy-related defects in silicon dioxide. To investigate these defects we have adapted the MIND0/3 and MOPN semiempirical molecular structure methods. In several cases (the E ′1 , E ′2 , and E ′4 centers) the defect is paramagnetic and its primary characteristic is a single sp3 electron localized on one Si and oriented towards or away from the O vacancy. Different atomic relaxations and charge states, along with the presence or absence of atomic H, distinguish these defects from one another. One important type of relaxation appears to be the displacement of a Si into a “back-bonds” interstitial position.
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© 1988 Plenum Press, New York
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Fowler, W.B., Rudra, J.K., Edwards, A.H., Feigl, F.J. (1988). Theory of Oxygen-Vacancy Defects in Silicon Dioxide. In: Devine, R.A.B. (eds) The Physics and Technology of Amorphous SiO2 . Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-1031-0_12
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DOI: https://doi.org/10.1007/978-1-4613-1031-0_12
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