Stable structure and optical properties of fused silica with NBOHC-<italic>E</italic>′ defect

Stable structure and optical properties of fused silica with NBOHC-E′ defect

Lu Peng-Fei^{1, 2, †,}, Wu Li-Yuan¹, Yang Yang¹, Wang Wei-Zheng¹, Zhang Chun-Fang³, Yang Chuang-Hua⁴, Su Rui³, Chen Jun⁵

Predicted preferable NBOHC-E′ structures from different models. Model A refers to the Si1–O1 bond in Fig. 1. Model B represents a model with the defect at a different location from model A. Model C means a small supercell with 72 atoms. Total energy marked on the Y axis represents the energy relative to the energy value of 1.6 Å in model A.