378 citations
- Centre National de la Recherche ScientifiqueFR143 papers
- Université de PoitiersFR133 papers
- École Nationale Supérieure de Mécanique et d'AérotechniqueFR94 papers
- Université Paris-SaclayFR18 papers
- Instituto Tecnológico de AeronáuticaBR14 papers
- Université Paris-SudFR11 papers
- University of MichiganUS11 papers
- Sorbonne UniversitéFR10 papers
- Université Paris Sciences et LettresFR10 papers
- École PolytechniqueFR8 papers
- Laboratoire de Mathématiques et ApplicationsFR8 papers
- ESPCI ParisFR7 papers
6 papers · 2 filters
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…
Theory of single atom manipulation with a scanning probe tip: Force signatures, constant-height, and constant-force scans
Laurent Pizzagalli, Alexis Baratoff
We report theoretical results predicting the atomic manipulation of a silver atom on a Si(001) surface by a scanning probe tip, and providing insight into the manipulation phenomen…
Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface
Giancarlo Cicero, Laurent Pizzagalli, Alessandra Catellani
The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dis…
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…
Theoretical study of the recombination of Frenkel pairs in irradiated silicon carbide
Guillaume Lucas, Laurent Pizzagalli
The recombination of Frenkel pairs resulting from low energy recoils in 3C-SiC has been investigated using first principles and Nudged Elastic Band calculations. Several recombinat…