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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)...


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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