Structural and electronic properties of PbTiO3: Density functional theory applied to periodic models.

Abstract

STRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the 133LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been considered to obtain and discuss the results of band structure, density of states, charge distribution on bulk and Surface relaxation. It is observed that the relaxation processes are most prominent for the Ti and Pb surface atoms. The electron density maps confirm the partial covalent character of the Ti-O bonds. The calculated optical band gap and other results are in agreement with experimental data.