Exploring the electronic transport, magnetic, and optical properties of strongly correlated systems: A numerical analytical continuation approach

Abstract

The electronic, magnetic and optical properties of the double perovskites Ca 2 NiOsO 6 and Fe-doped derivative were calculated using the full potential linearized augmented plane wave technique through the GGA + U with PBE exchange correlation functionals. The calculations show that both of the systems are half-metallic with Fe-doped system as a ferromagnet, whereas the undoped system shows the ferrimagnetic ordering. Additionally, the study is extended for calculating the Mott parameters through dynamical mean field theory (DMFT) with the maximum entropy model (MEM). It is found that the MIT model parameters (U, [Formula: see text]) for Ca 2 NiOsO 6 and Ca 2 Fe[Formula: see text]Ni[Formula: see text]OsO 6 systems are (5.7[Formula: see text]eV, 6.0[Formula: see text](eV)[Formula: see text]) and (6.0[Formula: see text]eV, 6.0[Formula: see text](eV)[Formula: see text]), respectively. Furthermore, the calculations agree with optical Drude peak analysis. The optical conductivity, reflectivity, absorptivity, ELOSS function, dielectric function refractive index and sum-rule are also explored in relation to the photoinduced behaviors of the materials.