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.