UNRAVELS · UNderstanding, descRibing And Visualizing Electronic charge in noveL oxide heteroStructures

Charge reorganization at the interface between oxides is the key feature of the emerging field of oxide-based electronics(""oxitronics""). Oxides like perovskites, ferrites, manganites (as SrTiO3, BaTiO3, Fe3O4, BiFeO3, CaMnO3) have becomethe building blocks for complex heterostructures coupling together at nanoscale different electronic and magnetic properties.Heterostructures can be used to create new outstanding electronic devices to go beyond the traditional silicon-basedarchitectures. To control oxides electro-magnetic properties it's mandatory to completely understand the phenomena takingplace at the nanoscale, like charge fluctuation and disproportionation, spin symmetry breaking or local chemicalcoordination experimentally measured with atomic-resolution and directly connected with the changes in the electronic andoptical excitations spectra. This project wants to integrate sophisticated ab initio parameter-free simulations, based onDensity Functional Theory and including many body effects, through Many Body Perturbation Theory and Time DependentDensity Functional Theory, with measurements in order to understand and to predict the mechanisms in oxides atnanoscale. These transferable and predictive parameter-free approaches will complement and guide the experiment. Thedirect comparison of calculated spectra with the experiment will permit to identify the electronic origin of the differentexcitations, their mutual interactions and their coupling driven by other degrees of freedom. The electronic structure ofoxides (charge occupation, bandstructure, bandoffsets) across the metal-insulator transition will be calculated through thecorrect estimation of dielectric screening function