120 citations
- Centre National de la Recherche ScientifiqueFR10 papers
- Institut PprimeFR4 papers
- Pennsylvania State UniversityUS2 papers
- Brandeis UniversityUS1 paper
- City University of Hong KongHK1 paper
- École PolytechniqueFR1 paper
- ETH ZurichCH1 paper
- Institut de recherche mathématique de RennesFR1 paper
- Institute of Materials for Electronics and MagnetismIT1 paper
- International Center for Transitional JusticeUS1 paper
- Laboratoire de Mathématiques Blaise PascalFR1 paper
- Laboratoire de Mathématiques et ApplicationsFR1 paper
8 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…
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…
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…