The research is mainly focused on the electron-phonon physics in correlated quantum materials, studied by advanced electronic-structure approaches, in the density-functional theory (DFT) framework. The goal is to understand the properties of localized charge coupled to lattice distortions, namely polarons, and the effects on the hosting transition metal oxides (e.g., TiO2, Fe2O3, WO3, SrTiO3, KTaO3, NaTaO3 and other perovskites), in order to ultimately improve materials functionality in applications. Computational techniques, such as the unfolding method, are also developed in order to study the electronic properties of large unit cells adopted in the DFT calculations to study the effects of defects, doping and magnetic order. Studies are frequently conducted in collaboration with several leading theoretical and experimental groups (including Kresse and Diebold from TACO, or with external partners).
Most relevant scientific results
- Reviewed fundamental properties of small polarons in materials, with a special focus on the crucial computational aspects [1,10].
- Showed the direct impact of polarons on the oxide surface stability .
- Solving long standing debates regarding CO adsorption on TiO2 by suggesting an adsorbate-polaron interplay as key mechanism (in collaboration with Diebold) .
- Provided detailed insights into surface polarity, and showed a series of compensation mechanisms in KTaO3 perovskite (in collaboration with Diebold) .
- Implemented an unfolding technique to study the electronic properties of large systems via density functional theory, applied to topological materials , iron-based superconductors [6,7], and doping-induced metal-to-insulator transition in oxides [8,9].
- 2019–present: University Assistant, University of Vienna, Austria
- 2019–2019: Post-doctoral Ass., Technische Universität Wien, Austria
- 2019: Doctorate in Physics (Dr.), University of Vienna, Austria
- 2014: M.Sc. in Physics (Dott. Mag.), University of L’Aquila, Italy
- 2012: B.Sc. in Physics (Dott.), University of L’Aquila, Italy