Bistability of oxygen vacancy in silicon dioxide

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作者：

Univ of Tsukuba, Tsukuba, Japan ^{[1
]}

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来源：

Mater Sci Forum | / pt 3卷 / 1479-1484期

关键词：

Approximation theory - Computational methods - Electronic structure - Energy gap - Oxygen - Quartz;

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摘要：

I report total-energy electronic-structure calculations within the local density approximation in density functional theory performed for oxygen vacancy V in α-quartz. I find (i) that the O vacancy has a variety of charge states from V++ to V- depending on the location of the electron chemical potential in the energy gap, (ii) that for V0 and V+, the O vacancy shows structural bistability, and (iii) that a set of charge states {V++, V+ V0} is an effective negative-U system which is accompanied by a charge-state dependent structural transformation.

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