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 E 2 ′ center, (b) the E 4 ′ center, (c) the doubly hydrogenated oxygen vacancy derived from the E 2 ′ center, and (d) the doubly hydrogenated oxygen vacancy derived from the E 4 ′ center. The structure and spin density of the centers are illustrated in the insets, respectively.