First-principles investigations of proton generation in <italic>α</italic>-quartz

First-principles investigations of proton generation in α-quartz

Yue Yunliang¹, Song Yu^{2, 3}, Zuo Xu^{1, 4, †}

(color online) The calculated DOS of (a) the dimer configuration and (b) the puckered configuration ( E 1 ′ ) of the positively charged oxygen vacancy in α-quartz, where the structures and spin densities are shown in the insets, respectively.