Structural, electronic, magnetic, and optical properties of RE2ZrZnO6 (RE= La, Dy and Ho) double perovskites: experimental and DFT studies

Abstract

In the present work, density functional theory (DFT) and experimental methods are used to examine the structural, electronic, optical, and magnetic characteristics of the RE2ZrZnO6 (RE = La, Dy, and Ho) double perovskites. The synthesis of these double perovskites oxides is done using the solid-state method. The orthorhombic structures are confirmed by XRD analysis. The EDS mapping shows the presence of La, Dy, Ho, Zr, Zn, and O with their required compositions, SEM images demonstrate the formation of well-shaped particles. On the theoretical side, Full potential linearized augmented plane wave (FP-LAPW) method is employed in the framework WIEN2k code. The half metallic nature of the studied compounds was revealed by spin polarized band structures and density of states. It was found that optical conductivity increases as photon energy increases up to a certain point, beyond the limit it begins to decrease. The comprehensive analysis reveals the studied compounds are potential materials for spintronic applications.