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We have carried out computer atomistic simulations, based on Density Functional Theory, to investigate energetics and core structure of the undissociated basal screw dislocation in wurtzite GaN. Our calculations enabled us to establish the energetic hierarchy of two stable core configurations. The shuffle core configuration, which is formed by fully coordinated atoms, was demonstrated to be more energetically...
We have carried out atomistic simulations, based on density functional theory, to investigate the atomic and electronic structures of the three types of prismatic threading dislocations in hexagonal gallium nitride. Screw and mixed threading dislocations were demonstrated to introduce both deep and shallow gap states, while most of core configurations of the edge dislocation introduce solely shallow...
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