Charge-state-dependent structural stability of oxygen vacancy in α-quartz is determined by using first-principles total-energy calculations. It is found that neutral and positively charged oxygen vacancies show bistability, and that a spontaneous structural transformation occurs for doubly positively and doubly negatively charged states. The structural transformation induces a new electron trap, possibly causing the degradation of SiO2 thin films.
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Atsushi Oshiyama (1998) studied this question.
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