Defects and magnetism of oxide materials
Room temperature ferromagnetism is an essential requisite for spintronics.
Fe-doped TiO2 has been investigated as a dilute magnetic semiconductor.
TiO2 has many polymorphs characterized by different packing of the
titanium-centered oxygen octahedra. In the rutile phase,
chains of edge-sharing octahedra link each other by sharing vertices.
Upon Fe-doping, substitutional defects can form:
Fe substitutes for Ti in a 24-atom cell,
to simulate FexTi1-xO2
In the movie, red, gray and yellow spheres are O, Ti and Fe, respectively.
The electronic density isosurface (0.05 |e|/Bohr3)
is displayed in blue for the perfect and the doped cells.
The Fe-doping induces a spin-polarization as evident
by the spin density isosurfaces (0.001 |e|/Bohr3 in green).
First Principles Atomistic Thermodynamics
Example: B1-B2 phase transition according to the P21m, Pmmn and R-3m mechanisms
(click here to watch the movies)
Degree on Materials Science at University of Turin, ITALY. Thesis: Studio quanto meccanico di difetti paramagnetici in solidi ionici.
(Quantum mechanical study of paramagnetic defects in ionic solids.)
PhD in Material Science and Technology, Faculty of Science, University of Turin Thesis: Quantum mechanical ab initio techniques for the study of
electronic properties in solids.
Post-doc position at Davy Faraday Research Laboratory
in the Royal Institution of Great Britain.