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- W2076296736 abstract "Using density functional calculations in the generalized gradient approximation, the excitation energy for the formation of a threefold coordinated oxygen atom is evaluated. The bistable E1′ defect of α-quartz in the neutral charge state is used as a model system. The puckered configuration which shows a threefold coordinated oxygen center together with a doubly occupied silicon dangling bond is found to be at 2.7 eV higher energy than the SiSi dimer configuration." @default.
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- W2076296736 date "2000-10-01" @default.
- W2076296736 modified "2023-10-10" @default.
- W2076296736 title "Formation energy of threefold coordinated oxygen in SiO2 systems" @default.
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- W2076296736 doi "https://doi.org/10.1016/s0169-4332(00)00467-0" @default.
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