First-principles approach to the structural, physical, electronic, magnetic and optical properties of honeycomb ordered antimonates Na3Fe2SbO6

Abstract

The search for new magnetic materials, electrochemical sensors and storage devices has ignited the study of layered honeycomb oxides in the past few years. We have performed a first-principles density functional theory (DFT) based investigation on the structural, elastic and associated thermophysical, mechanical, electronic, and optical properties of Na3Fe2SbO6 honeycomb ordered antimonates. The obtained lattice parameters as well as volume of the geometrically optimized structure were consistent with the available experimental data in the circumstance of ferromagnetic ordering. A comprehensive study of elastic constants implies a low to intermediate level of structure anisotropy, good machinability, mechanically brittle and hard. A large Debye temperature of 442.567 K and melting temperature of 2061.88 ± 300K implies high temperature application. The density of states suggests that the compound possesses a metallic character with a high magnetic moment. Furthermore, Na3Fe2SbO6 possesses excellent absorption characteristics in the spectral range in ultraviolet regions. It has low reflectivity and a high refractive index in the visible range of photon energy, and the plasmon peak found at 17.65 eV. The frequency-dependent optical conductivity confirms a metallic feature and agrees with the electronic density of states observations.