Structural, Electronic, Elastic & Optical Properties of SrRhO3, SrZrO3 and SrTiO3 Compounds: FP-LAPW Study
Date
2018-05-28
Authors
شواهنه, أريج معروف عبد اللطيف
Journal Title
Journal ISSN
Volume Title
Publisher
An-Najah National University
Abstract
He structural electronic, elastic and optical properties of cubic perovskite SrTMO3 (TM=Zr,Rh,Ti) have been examined by utilizing the full potential linearized augmented plane wave (FP-LAPW), Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) and local density approximation(LDA) in the framework of the density functional theory . The modified Becke-Johnson potential (mBJ) has been used to improve the energy band gap for the compounds. Structural parameters (lattice parameters, bulk modulus and first pressure derivatives) have been investigated and found to be in good agreement with other experimental and theoretical results.
The present calculations are found to be in good agreement with the available experimental data and other theoretical results. SrRhO3 compound is found to behave as metallic, while SrZrO3 and SrTiO3 compound behave as insulator and semiconductor, respectively.SrRhO3 compound has been found in ductile nature while SrZrO3 and SrTiO3 compounds have brittle nature. In addition, SrRhO3 compound has ionic bond while SrZrO3 and SrTiO3 compounds have covalent bonds. Finally, SrRhO3 compound has greater dielectric constant than SrZrO3 and SrTiO3 compounds.