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- W2002795495 abstract "The structures of self-trapped holes (STHs) in a disordered ${text{SiO}}_{2}$ network are investigated using first-principles calculations. We consider two different kinds of STHs: STH1, consisting of a hole trapped on an oxygen atom bridging two silicon atoms, and STH2, a metastable structure, in which the hole is delocalized over two bridging oxygen atoms. Using density functional theory and a self-interaction correction scheme, we fully optimize the structural model in an unbiased way and are able to reproduce, for the first time, the experimentally observed STH2 at a density functional theory level and without applying any geometrical constraint to the system. In addition, extensive molecular-dynamics simulations $(ensuremath{simeq}200text{ }text{ps})$ are performed in order to describe the hopping of a hole within the dioxide network." @default.
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- W2002795495 date "2009-07-15" @default.
- W2002795495 modified "2023-09-27" @default.
- W2002795495 title "Density functional theory study of self-trapped holes in disordered<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>SiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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- W2002795495 doi "https://doi.org/10.1103/physrevb.80.033203" @default.
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