The variation of PbTiO3 bandgap at ferroelectric phase transition.

Optical properties of the PbTiO3 thin films fabricated by chemical solution deposition have been measured with variable angle spectroscopic ellipsometry in the spectral range of 1-6 eV and in the temperature interval from room temperature to 950 K. The optical response functions and band gap energy were determined in the whole temperature range. The direct band gap varies from the value 3.88 eV at room temperature to the value 3.67 eV just above the phase transition. The temperature dependence of the film lattice parameters was also measured by x-ray and it shows a strong correlation with the band gap. The comparison of experimental data with ab initio electronic structure calculations simulating the temperature development of dielectric function and band gap is also presented.