Abstract
We present first-principles spin-density-functional calculations for neutral hydrogen or muonium in GaAs. The effect of spin polarization on the total energy of the system is evaluated, and found to be rather small, thereby confirming results obtained with a spin-averaged approach [L. Pavesi, P. Giannozzi, and F. K. Reinhart, Phys. Rev. B 42, 1864 (1990)]. Hyperfine parameters are calculated for various geometries, allowing identification of specific configurations with experimental features observed in \ensuremath{\mu}SR (muon-spin-rotation) experiments.
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