Abstract
The electronic and atomic structures of the oxygen chains assigned to late thermal double donors (TDDs) in silicon are studied using accurate total-energy calculations. We find that the ring-type O-chain model is best suited for TDDs and better than the di-Y-lid-type O-chain model. The ring-type O chains have slightly alternating C2v–C1h symmetry consistent with the recent high-field electron paramagnetic resonance experiments. The spin densities of the double-donor states are located outside the region of the O atoms, which makes the hyperfine interaction of an unpaired donor electron with the O17 nuclear spins very weak.
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