Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Séminaires > 2014

Ab initio numerical simulations for electronics and optical properties of real materials : from nanostructures to bulk metal-oxides

Federico IORI, Universita’ di Modena e Reggio Emilia (Reggio d’Emilie, Italie)

Séminaire LCPQ

Salle de séminaire IRSAMC

I will show how ab initio approaches can be used to describe the ground and excited state properties of materials of different dimension and compositions. Density Functional Theory and Many Body approaches will be used to investigate the electronic structure and the optical features of semiconducting nanostructures as well of bulk metal-oxide. These atomic-scale approaches can be therefore useful to integrate the information obtained from model calculations and in particular to better interpret the experimental results. In particular I will show how “ab initio†theoretical spectroscopies can be used to study particular cases like transition metal oxides, which, with partially filled d- or f- shell, are considered a prototype of correlated materials, like perovskites or vanadium sesquioxides.