By using first-principle calculations, trivalent ytterbium with different ring structures were investigated in Yb-doped silica fiber. The influence of ring structure is considered to study the geometric structures, stability, and valence state of these models. The population analysis, electronic properties, energy level diagram, and optical absorption were performed in the combination of DFT and TDDFT. The interstitial Yb³⁺ ion in 6-membered ring is more likely to be formed, and its absorption peak is at 974.5 nm originated from the 4f¹³-4f¹³ transition. This work provides a possible site of Yb³⁺ ion in silica fibers, which is of great importance in further research on Yb-doped fibers.

通过第一性原理计算，研究了不同环结构的三价镱在掺镱石英光纤中的分布。考虑环结构的影响来研究这些模型的几何结构、稳定性和价态。在 DFT 和 TDDFT 的组合中进行了布居分析、电子特性、能级图和光吸收。6元环中的间隙Yb ³⁺离子更容易形成，其吸收峰位于974.5 nm，源于4f ¹³ -4f ¹³跃迁。该工作为石英光纤中Yb ³⁺离子的可能位置提供了可能，这对进一步研究掺镱光纤具有重要意义。