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Ab initio prediction of the structure of glide set dislocation cores in GaAs

The structures of the glide set partial dislocations in GaAs are predicted using an ab initio electronic structure total energy method employing ultrasoft pseudopotentials. The single-and double-period reconstructions of the 90° partial dislocations are found to be nearly degenerate in energy. The structure of the 30° β-dislocation is found to agree qualitatively with an experimentally determined structure.