120 citations · 534 across the 12 of their papers we have counts for
11 papers · 1 filter
Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide
Guillaume Lucas, Laurent Pizzagalli
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary…
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…
Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)
Laurent Pizzagalli, Giancarlo Cicero, Alessandra Catellani
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(0…
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…