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# Stability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations

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### Abstract

The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $$\beta$$-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.

### Most cited references15

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### Atomic and electronic structures of the 90 degrees partial dislocation in silicon.

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### First-principles calculations of the energy barrier to dislocation motion in Si and GaAs

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• Record: found

### Dislocation core studies in empirical silicon models

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### Author and article information

###### Journal
11 September 2007
###### Article
10.1209/epl/i2005-10259-y
0709.1581