Materials Science Theory

Group leader : Nathalie VAST
Laboratoire des Solides Irradiés

Our fundamental research activity concerns the modeling of materials, surfaces, interfaces and nanostructures to study their physical properties: atomic structure, structural defects and impurities, electronic properties, electronic transport, thermal and thermoelectricity, and generation of fast particle beams.
Ab initio modeling based on the density functional theory allows in particular the calculation of the electron-phonon and phonon-phonon interaction to study electronic and thermal transport. Molecular dynamics allows to study the mechanical properties, such as cyclic fatigue of metals. The laser-solid interaction in ultrashort and very high intensity laser regime is modeled by numerical simulations by article-in-cell to optimize the laser-solid coupling.

The main themes are:
– materials for energy: towards an ab initio treatment of thermoelectricity.
– the design of materials with enhanced mechanical strength, cyclic fatigue of metals
– improvement of laser-plasma coupling overdense, and plasmonic on a quantum scale.

The simulations carried out allow comparison with many types of experiment: electron spectroscopy and optical spectroscopy for electrons and phonons, lifetime measurements, atomic force microscopy, electronic and thermal conductivity.

In the framework of the SIRTEQ project, these skills are used for the modeling, at the quantum scale, of point defects such as the NV center in the diamond or SiC silicon carbide, in connection with the experiments carried out at the Irradiated Solids Laboratory or at Laboratoire Aimé Cotton.