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Vitreous silica is the most versatile material for scientific and commercialapplications. Although large-scale atomistic models of vitreous-SiO$_2$(v-SiO$_2$) having medium-range order (MRO) have been successfully developed bymelt-quench through classical molecular dynamics, the MRO is not well studiedfor the smaller-scale models developed by melt-quench using ab-initio moleculardynamics (AIMD). In this study, we obtain atomistic models of v-SiO$_2$ byperforming melt-quench simulation using AIMD. The final structure is comparedwith the experimental data and some recent atomistic models, on the basis ofthe structural properties. Since AIMD allows for the estimation of electronicstructure, a detailed study of electronic properties is also done. It shows thepresence of defect states mainly due to dangling bonds in the band-gap regionof electronic density of states, whereas the edge-shared type of defectivestructures in the glassy models are found to contribute mainly in the valenceband. In addition, Oxygen and Silicon vacancies as well as bridging Oxygen typeof defects were created and their contributions to the band-gap were studied.

Characterizing MRO in atomistic models of vitreous SiO$_2$ generated using ab-initio molecular dynamics