Abstract:
The structural, electronic and optical properties of titanium dioxide (TiO2) in anatase
phase have been studied by first-principle self-consistent local density approximation.
Norm-conserving pseudopotentials were utilized and wavefunctions were represented
by using plane wave basis set. Calculated structural parameters of anatase within
LDA agree well with the experimental parameters. Optimized atomic positions of
TiO2 are the same as the original positions. Densities of states were calculated and
they are instructive to the understanding of the system. Pressure dependence structure
shows high compressibility along the c parameter. The bulk modulus of TiO2 was
calculated and was found to be 178.9 GPa which agrees well with the experimental
value which is 179.0 GPa.
We have doped anatase with transition metals (Pt, Au, Ag and Pd) to study their effect
on structural and optical properties of TiO2. Doping decreases the band gap of the
structure and increases the optical properties (absorption and reflectivity) of pure
anatase in the visible region.
