GROUND AND EXCITED STATES OF STOICHIOMETRIC AND DOPED REDUCIBLE OXIDES
WG2 members: Oriol Lamiel-Garcia, Kyoung Chul Ko, Francesc Viñes, Iberio de P. R. Moreira, Carmes Sousa, Francesc Illas
homepage: www.ub.edu, www.iqtc.ub,edu
The focus of this activity is in the description, by means of state of the art methods of the electronic structure, of ground and excited states of reducible oxides such as TiO2 or CeO2 either stoichiometric or doped including also surface effects whenever necessary. Two different approaches are used, in the first one the system is represented as a periodic solid with suitable supercells in the case of doping, whereas in the second one a bottom-up approach is used going from small clusters to large nanoparticles. The electronic structure is analyzed using appropriate tools such electron density plots and density of state plots. Information about excited states is obtained from GW type calculations, time-dependent density functional theory or from band structure calculations using hybrid functionals.
Illustration of Fluor diffusion through the [100] direction of anatase TiO2 and the corresponding potential energy curve.
