Materials InnovaƟons ComputaƟonal Materials Science | Research ArƟcle | hƩp://doi.org/10.54738/MI.2022.2402 Ab-initio Investigation of Structural, Optoelectronic, and Magnetic Properties of SmAlO 3 OPEN ACCESS Received: 11 February 2022 Accepted: 13 March 2022 Published: 30 April 2022 CitaƟon: Erum N, Azhar Iqbal M, Sagar S, Nawaz S (2022) Ab-iniƟo InvesƟgaƟon of Structural, Optoelectronic, and MagneƟc ProperƟes of SmAlO 3 . Materials InnovaƟons 2 (4), 123-131. * Correspondence: (Nazia Erum) nazia.erum@phys.uol.edu.pk Copyright: © 2022 Erum N, Azhar Iqbal M, Sagar S, Nawaz S. This is an open access arƟcle distributed under the terms of the CreaƟve Commons AƩribuƟon License, which permits unrestricted use, distribuƟon, and reproducƟon in any medium, provided the original author and source are credited. Published By Hexa Publishers ISSN Electronic: 2790-1963 Nazia Erum 1,2* , Muhammad Azhar Iqbal 2 , Sadia Sagar 1 , Sher Nawaz 1 1 Physics Department, The University of Lahore, New Campus, Defense Road, 54000, Lahore, Pakistan 2 Department of Physics, University of the Punjab, QuaidAzam Campus, 54000, Lahore, Pakistan The cubic perovskites have aƩained great importance in magneto-electronic storage devices due to their electromagneƟc nature and because of their direct band-gap. The cubic perovskites’ structural, electronic, opƟcal, and magneƟc characterisƟcs were invesƟgated using Density FuncƟonal Theory (DFT), using Wein2k-code with the Full PotenƟal Linearized Augmented Plane Wave (FP- LAPW) method. In Kohn-sham equaƟons, the Generalized Gradient ApproximaƟon (GGA) has been used as an exchange-correlaƟon funcƟon. InvesƟgated structural properƟes by analyƟcal methods as well as DFT establish to be similar in comparison with the results of experimental data. The opƟmizaƟons of the stable magneƟc phase authenƟcate the low-temperature experimental observaƟons. The opƟcal spectra also deliver various linear opƟcal parameters. So the current invesƟgaƟon signifies a valuable approach to analyze the comprehensive data about structural, magneto-electronic, and opƟcal properƟes that can create a prospect to comprehend profuse physical occurrences of SmAlO 3 . In addiƟon to it, authorize material scienƟsts to implement the material for valuable applicaƟons. Keywords: Opto-Electronic properties, Magnetic properties, ab-initio method INTRODUCTION I n a variety of optoelectronic and pho- tonic device applications, perovskite materials have been reported as the most attractive and efficient reduced energy materials. Perovski’s invention of calcium titanate (CaTiO3) in 1839 was regarded as the beginning of perovskite, and minerals with about the same crys- tal structure as CaTiO3 were referred to as perovskite materials (structure). Per- ovskite materials have the chemical for- mula ABX3, in which A and B are cations, with A usually bigger than B, and X is the anion, which is usually oxides or halogens. Perovskite materi- als have piqued interest in optoelectronic and photovoltaic technology due to their unusual physical properties, their absorp- tion coefficient is high, and they have long-range bipolar charge transfer, and low exciting-binding energy, high dielec- tric constant, and ferroelectric charac- teristics, among other things. Miyasaka et al. 1 accomplished the first success in methyl ammonium halide (MAX 3 ) perovskites by using MAX 3 perovskites as light-absorbing materials in a photo- voltaic device. They are attractive materi- als for solar applications because of their high absorption coefficient, long dif- fusion length, superior charge-transport characteristics, low nonradioactive rad- Materials InnovaƟons | 2022 | hƩps://materialsinnovaƟons.hexapb.com/ 123