کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1482859 | 1510485 | 2011 | 4 صفحه PDF | دانلود رایگان |

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).
Journal: Journal of Non-Crystalline Solids - Volume 357, Issues 8–9, 15 April 2011, Pages 1912–1915