<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, ‡, ‡}

Thermodynamic charge-state transition levels of (a) the four puckered 4× configurations (black and red short lines) and (b) the four puckered 5× configurations (green and red short lines) under the strains of 0%, 3%, and 7%. The red and blue lines in (a) and (b) represent the puckered 4× and 5× configurations with the relaxation channels influenced by strain. One blue line and one red line in (a) coincide at 7% strain at 1.70 eV.