Defects and magnetism of oxide materials
Example:
Fe-doped TiO2
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
with x=12.5%.
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)
Brief Biography
1994-1999
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.)
Award: 16/12/1999
2000-2002
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.
Award: 10/4/2003
01/04/2003-30/04/2004
Post-doc position at Davy Faraday Research Laboratory
in the Royal Institution of Great Britain.
