Influences of neutral oxygen vacancies and E₁'centers on α-quartz

Our calculations demonstrate that the concentration of neutral oxygen vacancies can affect the geometrical structrue, electronic structure, and optical properties of α -quartz. Moreover, the distribution of the neutral oxygen divacancy can also exert some influence on the properties of α -quartz. The dissimilarity and similarities are presented in the corresponding density of state (DOS) and absorption spectrum. In addition, when a higher defect concentration is involved in α -quartz, the influence of E₁' center on the geometry of α -quartz becomes more significant. However, the introduction of an E₁' center barely results in any improvement compared with the influence produced by the corresponding neutral defect.