79 citations · 324 across the 8 of their papers we have counts for
7 papers · 1 filter
First principles determination of the Peierls stress of the shuffle screw dislocation in silicon
Laurent Pizzagalli, Pierre Beauchamp
The Peierls stress of the a/2<110> screw dislocation belonging to the shuffle set is calculated for silicon using density functional theory. We have checked the effect of boundary…
Theoretical study of dislocation nucleation from simple surface defects in semiconductors
Julien Godet, Laurent Pizzagalli, Sandrine Brochard +1
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Althoug…
Comparison between classical potentials and ab initio for silicon under large shear
Julien Godet, Laurent Pizzagalli, Sandrine Brochard +1
The homogeneous shear of the {111} planes along the <110> direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain properties of…
Undissociated screw dislocations in silicon: calculations of core structure and energy
Laurent Pizzagalli, Pierre Beauchamp, Jacques Rabier
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizum…
Surface step effects on Si (100) under uniaxial tensile stress, by atomistic calculations
Julien Godet, Laurent Pizzagalli, Sandrine Brochard +1
This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading…
Stability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations
Laurent Pizzagalli, Pierre Beauchamp, Jacques Rabier
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, -SiC, Ge and GaAs, by performing first principles calc…