Influences of neutral oxygen vacancies and 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.