Structure and Generation Mechanism of the Peroxy-Radical Defect in Amorphous Silica

Abstract

We provide a new model of the peroxy-radical defect in amorphous silica on the basis of quantum-chemical calculations applied to clusters of atoms to model the defect. In this model, the ${}^{29}\mathrm{Si}$ hyperfine splittings of the peroxy radical arise from a single silicon, in agreement with the previous experimental findings. Furthermore, we show that the present model of the peroxy radical is consistent with the diffusion-limited anneal mechanism of the $E_{\gamma }^{\prime }$ center, although our model of the $E_{\gamma }^{\prime }$ center is different from the conventional charged oxygen vacancy model.