EFFECT OF RARE-EARTH DOPING ON STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF PEROVSKITE PbTiO3: FIRST PRINCIPLES APPROACH

Abstract

The structural, electronic and optical properties of rare-earth (La and Sm) doped ferroelectric PbTiO3 (tetragonal, P4mm space group) are investigated via first principles study. The calculations were performed using local density approximation (LDA) and generalized gradient approximation (GGA) functional as implemented in Cambridge Serial Total Energy Package (CASTEP) computer code. The effect of rare-earth doping change the structural properties of PbTiO3. The rare-earth doping in PbTiO3 reduce its band gap and the density of states (DOS) present the chemical bonding that formed in the doped materials. Refractive index and dielectric constant of the doped-PbTiO3 increase. The results are compared with experimental and other theoretical data.