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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.

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

           Bigger,  McInnes,  Sutton (1992)
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            First-principles calculations of the energy barrier to dislocation motion in Si and GaAs

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              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
                Custom metadata
                Europhysics Letters (EPL) 72, 3 (2005) 410
                cond-mat.mtrl-sci
                ccsd hal-00170875

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