Electronic excitation energies in TiO2 in the fluorite phase
Institute of Atom and Molecular Physics, Sichuan University, Chengdu, 610065, P.R. China
2 College of Materials Science and Engineering, Sichuan University, Chengdu, 610065, P.R. China
Corresponding author: a email@example.com
Revised: 19 May 2010
Published online: 2 July 2010
The ab initio pseudopotential method within the generalized gradient approximation (GGA) and quasiparticle approximation has been used to investigate the electronic properties of titanium dioxide in the rutile, anatase, and fluorite structures, respectively. Here we present the GW approximation for the electronic self-energy, which allows to calculate excited-state properties, especially electronic band structures. For this calculation, good agreement with the experimental results for the minimum band gaps in rutile and anatase phase is obtained. In the fluorite phase we predict that titanium dioxide will be an indirect (Γ to X) wide band-gap semiconductor (2.367 or 2.369 eV) and the properties remain to be confirmed by experiment.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010