Investigation of structural, electro-magnetic and optical properties of cubic SmXO 3 (X=Fe, Mn, Cr) perovskites

• Published in: Physica scripta 2023-11, Vol.98 (11), p.115970
• Main Authors: Butt, Mehwish Khalid, Yaseen, Muhammad, Aldaghfag, Shatha A, Murtaza, Adil, Saleem, Sanam, Nasarullah
• Format: Article
• Language: English
• ISSN: 0031-8949; 1402-4896
• DOI: 10.1088/1402-4896/ad01f1

Herein, density functional theory is employed for the computation of structural, electro-magnetic and optical properties of the cubic SmXO 3 (X=Fe, Mn, Cr) compounds. Enthalpy of formation (H f ) and tolerance factor ( τ ) were calculated to check the stability of SmXO 3 in the cubic structure. The spin polarized electronic band structure (BS) and density of states (DOS) demonstrate the metallic character of SmFeO 3 and half metallic ferromagnetic nature of SmMnO 3 /SmCrO 3 compounds, where Sm-5 f , Fe/Mn-3 d and O-2 p 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 SmFeO 3 , SmMnO 3 and SmCrO 3 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 SmCrO 3 , 7.4 to 8.7 eV for SmFeO 3 , and 7.4 to 8.4 eV for SmMnO 3 compounds. This noteworthy observation points to the promising utility of these compounds in of ultraviolet range of optical devices and spintronic deices.