Ab-initio Investigation of Structural, Optoelectronic, and Magnetic Properties of SmAlO3

Abstract

The cubic perovskites have attained great importance in magneto-electronic storage devices due to their electromagnetic nature and because of their direct band-gap. The cubic perovskites’ structural, electronic, optical, and magnetic characteristics were investigated using Density Functional Theory (DFT), using Wein2k-code with the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. In Kohn-sham equations, the Generalized Gradient Approximation (GGA) has been used as an exchange-correlation function. Investigated structural properties by analytical methods as well as DFT establish to be similar in comparison with the results of experimental data. The optimizations of the stable magnetic phase authenticate the low-temperature experimental observations. The optical spectra also deliver various linear optical parameters. So 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 of SmAlO3. In addition to it, authorize material scientists to implement the material for valuable applications.