Elastomechanical and Magneto-Optoelectronic Investigation of RbCoF<sub>3</sub>: An <i>ab initio</i> DFT Study
Nazia Erum, Muhammad Azhar Iqbal
Abstract
In this study, within the framework of density functional theory by using full potential linearized augmented plane wave method comprehensive ab initio calculations are done, in order to investigate structural, elastic, mechanical, and magneto-optoelectronic aspects of RbCoF3 fluoro-perovskite. Investigated structural properties by analytical methods as well as density functional theory establish to be similar in comparison with results of experimental data. The elastic and mechanical properties confirmed that RbCoF3 is elastically stable, as well as anisotropic. Furthermore, by calculating the Debye temperature D, thermal behavior of the compound is explored. However, spin dependent magnetoelectronic parameters expose that exchange splitting is ruled by Co 3d orbital. The optimizations of stable magnetic phase authenticates the low temperature experimental observations. The optical spectra also deliver various linear optical parameters. Therefore, the current investigation signifies a valuable approach to analyze the comprehensive data about structural magneto-electronic and optical properties that can create a prospect to comprehend profuse physical occurrences, in addition to this, authorize material scientists to implement this materials for spintronic applications.