Study of Structural, Electronic and Optical Properties of Lanthanum Doped Perovskite PZT Using Density Functional Theory

Abstract

Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural, electronic and optical properties of PLZT in tetragonal structure (P4mm space group) were performed in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA) methods. The calculated results of structural properties of PLZT were seen to be approximately close to the experimental data. The results of the electronic part were covered with the calculation of energy band gap and density of states (DOS). The highest valence band (VB) which lies at the Fermi level (EF) was dominated by the O 2p at F point. The conduction band (CB) of PLZT occurred at G point, which was primarily dominated by Ti 3d mixed at Pb and La p-state. Whereas the optical part was covered with the refractive index and absorption. The refractive index, n and the extinction coefficient, k were calculated with respect to photon energy. Those results obtained could be such a good prediction in studying parameters and properties of new materials.

A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites

“…There are numerous combination of A and B cations which give ternary perovskite-type oxides such as A 1+ B 5+ O 3 , A 2+ B 4+ O 3 , A 3+ B 3+ O 3 types and oxygen-and cation-deficient phases. The ferroelectric perovskite ABO 3 has been used for infrared sensors, electromechanical transducers, and optical modulators due to its large dielectric constant and noticeable pyroelectric, piezoelectric, and electro-optic effects [3][4][5][6][7]. Most of the perovskite compounds were studied using first-principles calculations c ○ G.K. SHIFERAW, M.W.…”