First-principles approach to the structural, physical, electronic, magnetic and optical properties of honeycomb ordered antimonates Na3Fe2SbO6. (May 2023)

• Record Type: Journal Article
• Authors: Khanom, Mst Shamima; Shahed, Naafis Ahnaf; Hossain, Md Kamal; Islam, Kazi Zahirul; Ahmed, Farid; Hossain, Md Abul
• Is Part Of: Journal of physics and chemistry of solids. Volume 176(2023)
• Publication Date: 2023-05
• Subjects: Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2023.111258
• Languages: English
• ISSNs: 0022-3697

Abstract

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 Na3 Fe2 SbO6 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, Na3 Fe2 SbO6 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. Graphical abstract: Image 1 Highlights: In ferromagnetic order, the structure produced more stable monoclinic phase. The structure contains higher order of mechanical isotropy and brittle nature. The polycrystalline mechanical study indicates good machinability, high Vickers hardness, high Debye temperature and melting temperature. Optically transparent and large-scale absorption and conductivity for Ultra-Violet light. The compound possesses a metallic character with a high magnetic moment.