Investigation of structural, electro-magnetic and optical properties of cubic SmXO3 (X=Fe, Mn, Cr) perovskites

Abstract

Herein, density functional theory is employed for the computation of structural, electro-magnetic and optical properties of the cubic SmXO3 (X=Fe, Mn, Cr) compounds. Enthalpy of formation (H f ) and tolerance factor (τ) were calculated to check the stability of SmXO3 in the cubic structure. The spin polarized electronic band structure (BS) and density of states (DOS) demonstrate the metallic character of SmFeO3 and half metallic ferromagnetic nature of SmMnO3/SmCrO3 compounds, where Sm-5f, Fe/Mn-3d and O-2p play a dominant role. Both materials are found to have magnetic nature and suggested for possible data storage applications. The calculated total magnetic moments for SmFeO3, SmMnO3 and SmCrO3 are 8.85765, 8.99990 and 8.00002 μ B, respectively. Optical properties are computed by computing the optical parameters like dielectric function ε(ω), optical conductivity σ(ω), reflectivity R(ω), refractive index n(ω), extinction coefficient k(ω) and absorption coefficient α(ω). The α (ω) spectrum reveals prominent peaks situated within distinct energy intervals: 7.9 to 9.02 eV for SmCrO3, 7.4 to 8.7 eV for SmFeO3, and 7.4 to 8.4 eV for SmMnO3 compounds. This noteworthy observation points to the promising utility of these compounds in of ultraviolet range of optical devices and spintronic deices.