The electronic, magnetic, and optical properties of double perovskite La2BB'O6 (B = Cr, V and B' = Co, Ni and Sc).

Abstract

2D La2BB'O6 (B = Cr, V and B' = Co, Ni and Sc) double perovskites are considered promising potential materials for electronic, magnetic, and optoelectronic applications. Herein, we thoroughly investigated the ground state electronic, magnetic, and optical properties of half-metallic ferromagnetic (HM-FM) La2BB'O6 (B = Cr, V and B' = Co, Ni and Sc) double perovskites using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient (GGA) and (GGA (+U)) approximations based on density functional theory (DFT). Full structural optimization was carried out by using the FP-LAPW method. The electronic band structure (BS) and the total density of states (DOS) calculations confirm that all these double perovskite compounds are half-metallic (HM). The total spin magnetic moments calculated confirm the half metallic and ferromagnetic nature of the materials. Optical properties were determined for their potential use in opto-electronic devices. Based on our results, we concluded that La2CrCoO6, La2CrNiO6, La2ScNiO6, La2VNiO6 and La2VScO6 compounds are half metal ferromagnetic and have potential applications as ferromagnetic insulators in spintronic, magnetic and optoelectronic devices.