First-principles calculations were made of the early stages of H aggregation in Si and diamond. The effect of shear and dilation upon the energies of hydrogenated structures was investigated, and the relative stabilities of these structures in Si and diamond were compared. A method was described for determining the Burgers vectors, of dilation and shear for the dislocation dipoles, by varying the lattice vectors of their super-cells.

First-Principles Calculations of the Structure of Hydrogen Aggregates in Silicon and Diamond. N.Martsinovich, M.I.Heggie, C.P.Ewels: Journal of Physics - Condensed Matter, 2003, 15[39], S2815-24