FIRST PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF La DOPED PEROVSKITE PZT USING DENSITY FUNCTIONAL THEORY

Abstract

Ferroelectric lanthanum doped PbZrTiO3 (PLaZT) were investigated via first principles study. The structural, electronic and optical properties of PLaZT in tetragonal structure (P4mm space group) have been performed in the framework of density functional theory (DFT), using the method with generalized gradient approximation (GGA) and local density approximation (LDA). We observe that the structural properties of PLaZT are approximately close to the experimental data. The electronic part was covered with the energy band gap and density of states (DOS). For the optical part the refractive index, dielectric constant and absorption also was calculated. Our calculated results can be seen as a prediction for future investigations.