Half-metallicity, optical activity and magnetic ordering in halide double perovskites Rb2MnYF6 (Y = Ag, Cu): a first-principles study
摘要
This work presents a comprehensive first-principles study of the structural, electronic, optical, elastic, and magnetic properties of the halide double perovskites Rb2MnYF6 (Y = Ag, Cu) using density functional theory within the full-potential linearized augmented plane wave (FP-LAPW) approach. Geometry optimization confirms a cubic Fm-3 m symmetry, with lattice parameters of 8.6528 Å for Rb2MnAgF6 and 8.2001 Å for Rb2MnCuF6. The calculated bulk moduli, 64.72 GPa and 156.10 GPa, indicate significantly higher incompressibility in the Cu-based compound. Spin-polarized electronic band structures show that both Rb2MnCuF6 and Rb2MnAgF6 possess half-metallic character, with metallic bands crossing the Fermi level in the spin-up channel and a finite band gap in the spin-down channel. This complete spin polarization confirms their suitability for spintronic applications. Optical simulations indicate strong absorption in the visible range (2–2.5 eV), enhanced UV reflectivity for Rb2MnAgF6, and distinct composition-dependent variations in dielectric behavior and optical conductivity. Elastic analysis confirms mechanical stability for Rb2MnAgF6 (C11 = 125.61 GPa, C12pt> = 31.62 GPa, C44pt> = 30.94 GPa), whereas Rb2MnCuF6 exhibits elastic instability due to a negative shear modulus (C44pt> < 0). Magnetic properties are dominated by Mn2+ ions, with total magnetic moments of 4.00 µB for Rb2MnAgF6 and 4.40 µB for Rb2MnCuF6. Overall, Rb2MnAgF6 emerges as a mechanically stable, optically active, and magnetically ordered material suitable for multifunctional spintronic and optoelectronic applications, while Rb2MnCuF6 requires structural stabilization for practical deployment.