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We describe a new calculation of hyperfine contact interactions for Si 29 lattice nuclei near shallow donors in silicon. The calculation utilizes Bloch functions for several energy bands throughout the Brillouin zone. The results are sufficiently accurate that for the first time it is possible to assign all experimental Si 29 electron-nuclear double-resonance data to specific lattice sites.

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Crystalline x-ray structure factors are presented for C (diamond) which have been calculated using the local density approximation and an LcAeplane wave mixed basis. They are compared to both experimental and crystalline Hartree-Fock calculated values.