Dr Giuseppe Mallia

Post Doctoral Research Assistant

Contact details:

to Imperial College home page

Thomas Young Centre - Chemistry
Bessemer Building
South Kensington Campus
Exhibition Road
London SW7 2AZ
Tel:        +44 (0)20 759 48160

Giuseppe Mallia

Main Current Research Interests

  • CRYSTAL on High Performance Computers

  • 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).

Large view
  • Surface chemistry of oxide materials

  • 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


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


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


Post-doc position at Davy Faraday Research Laboratory in the Royal Institution of Great Britain.




Workshops (Codirector/Organising Committee)

Teaching Materials

  • Computational Laboratory for 2nd year Chemistry:
    The electronic structure of molecules, polymers, surfaces and solids
    Previous versions
  • Computational Laboratory for 3rd year Chemistry:
    Quantum-mechanical simulation of the electronic structure in solids
    Previous versions

  • Notes

  • From a dlv movie to a web page movie

  • Acknowledgments

    As regards the animations in my web page, I thank:

    1. Dr Barry Searle for DLV used to generate the movies of the structures;
    2. Jeroen Wijering for the flvplayer, licensed under a Creative Commons License;
    3. Prof. Nic M. Harrison and Dr Leonardo Pisani for suggestions and comments.

    Useful links

  • http://www.chemistry-conferences.com
  • http://www.ccl.net
  • http://www.psi-k.org

  • Counter of page views (started on 2012-07-14) http://www.hitwebcounter.com/htmltutorial.php
    Sites Tracking

    Counter of unique visitors (started on 2012-07-14) http://www.hitwebcounter.com/htmltutorial.php
    Sites Tracking