Stability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations
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The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $β$-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration belonging to shuffle set planes is favored, in agreement with low temperature experiments. Only for diamond, a glide configuration has the lowest defect energy, thanks to an sp$^2$ hybridization in the core.