<italic>Ab initio</italic> calculations on oxygen vacancy defects in strained amorphous silica

Ab initio calculations on oxygen vacancy defects in strained amorphous silica

Zhou Bao-Hua^{1, †}, Zhang Fu-Jie¹, Liu Xiao¹, Song Yu^{2, 3}, Zuo Xu^{1, 4, ‡, ‡}

Strain-induced structural transitions from (a) a positively charged dimer configuration to (b) a unpuckered configuration under 6% strain and the to (c) a FP puckered 5× configuration under 7% strain, and structural relaxation induced by electron recombination into (d) a two-fold coordinated Si structure under 7% strain.