Theoretical investigation of condensed matter and materials are performed by
using ab initio DFT-based methods.
In particular, we aim our effort to:
- Achieve a better understanding of physical and chemical properties related
to the titanium dioxide rutile and anatase polymorphs.
Bulk and surface
defects and features are investigated to suggest a better tuning of the
titania samples widely employed in photocatalysis, photovoltaic cell
engineering, spintronics.
- Design organic-inorganic interfaces between semiconductor surfaces and
organic molecules, e.g., metal phthalocyanines and porphyrines.
Strongly
coupled hybrid systems have interesting applications in electronic,
electro-optic and magnetic devices.
- Develope a reliable first principle tool to investigate the electronic and
spintronic properties of strongly correlated systems as magnetic impurities
in semiconductors.
- Assess a reliable first principle tool to investigate the electronic and spintronic properties of strongly correlated systems and test it on magnetic impurities in semiconductors.
- Provide theoretical support to challenging experimental investigations in the field of Materials Science.