Configurations and local vibrations of differently charged oxygen vacancies in quartz crystal

We have studied local configurations and vibration states of oxygen vacancies in different charge states in α-quartz. The local atomic structure and the lattice dynamics have been simulated using first-principles potentials of the Buckingham type. The effect of defects on the vibration spectrum of α-quartz has been studied by calculating the local densities of vibrational states.

Research Highlights► We study local configurations and vibration states of oxygen vacancies in α-quartz. ► The calculations predict strong and anisotropic lattice distortions induced by oxygen vacancies. ► The frequencies of local vibrations induced by defects depend on the charge state. ► Only V+2 and V0 produce single gap vibrations (31.6 THz and 32.0 THz, respectively).