Abstract
DFT calculations were used to determine the activation energies (Ea values) for the diffusion of defects such as O atoms (Oi0 red sphere in the picture) in silicon (blue spheres). The migration paths were obtained from the nudged elastic band method. The activation energies calculated with four exchange-correlation functionals (Exc) were compared to experimental data. The Ea values of “atomic-like” interstitials are mostly independent of Exc, but those of strongly bound impurities are sensitive to the choice of Exc.
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