Density functional theory within spin-orbit coupling and hubbard correction for investigation of optoelectronic properties of the orthorhombic perovskite LaPdO 3

Abstract

To apprehend the electronic structures and related physical quantities such as Fermi surface, and optical properties of the perovskite LaPdO 3 system, we employed the full potential linearized augmented plane wave method. The existence of rare-earth (La) and the actinide element (Pd) has implied to include the Hubbard correction and spin-orbit coupling. We reported the electronic density states calculations and the related optical properties as well as the Fermi surface. The near-Fermi valence bands are mainly composed of La-p/d states and show a substantial overlapping with the conduction band, proving a metallic nature of the perovskite. The Fermi surfaces, comprises of the disconnected electronic-like pockets and hole-like pockets situated around Z. The optical properties were also discussed to complete the optoelectronic structure description.