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

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

2007-09-11

arxiv.org/abs/0709.1581v1

Europhysics Letters (EPL) 72, 3 (2005) 410

Physics

Condensed Matter

Materials Science

Scientific paper

10.1209/epl/i2005-10259-y

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.

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