Vibrational dynamics of alpha-quartz with neutral silicon vacancies

摘要

The effects of neutrally charged silicon vacancies on the atomic structure and the lattice dynamics of alpha-quartz were studied. This theoretical study focuses on modeling of the equilibrium local structure and the symmetrized local density of vibrational states. The frequencies of localized vibrations of A- and B-symmetries induced by silicon vacancies were obtained. The contribution of atoms located around silicon vacancies in the formation of localized symmetrized vibrations was analyzed.