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Defect Studies in Silicon Dioxide by Local Density Approximation Total Energy Methods

  • Douglas C. Allan (a1), Michael P. Teter (a1), John D. Joannopoulos (a2), Yaneer Bar-Yam (a2) and Sokrates T. Pantelides (a3)...

Abstract

The oxygen vacancy in silicon dioxide is currently believed to explain one of the most important defects observed in this material, the E1 ' center. To get a better understanding of the oxygen vacancy, we have investigated the equilibrium geometric structures, total energies, and charge densities of several charge states of the defect in alpha cristobalite. We also present some preliminary results for alpha quartz.

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References

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6. For example, Joannopoulos, J.D., “Predicting the Structure of Solids”, in Physics of Disordered Materials, ed. by Adler, D., Fritsche, H., and Ovshinsky, S.R., Plenum Publishing, 1985, p. 19, and references therein.
7. Payne, M. C., Allan, D. C., Teter, M. P., and Joannopoulos, J. D., “Molecular Dynamics Method for Ab-Initio Total Energy Calculations”, to be published (review article).
8. Allan, D.C. and Teter, M.P., Phys. Rev. Lett. 59, 1136 (1987).

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