<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, ‡, ‡}

Typical configurations of PCOVs with spin density, where the isosurface value is set to be 0.01 e/Å³: (a) dimer, (b) unpuckered, (c) BP 5×, (d) FP 5×, (e) BP 4× and (f) FP 4 ×. Silicon and oxygen atoms are represented by the big blue and small red balls, respectively, and spin density is rendered as yellow cloud.