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In this paper, the structural, electronic, optical, and mechanical properties of the hexagonal Ceria CeO₂ have been studied with hybrid functionals. The rare-earth oxide compound exhibits a $\mathrm{\Gamma }-M$ indirect bandgap, with a bandgap energy of 2.706 eV. The electronic bandstructure has been described in detail in terms of orbital states. The rare-earth Ce f orbital contributes to the conduction band and transitional Ce d, O s electron orbitals to the valence bands. Our optical spectra also fully explain the structural and electronic properties of the material. (i.e. atomic-bonding, density or capacity inside Cerium oxide system, and the excitation of electrons to transfer from valence O 2p to conduction Ce f orbitals, leading to orbital hybridizations, etc.). Finally, our elastic coefficients verify the mechanical stability of our Ceria system. Our bandgap energy found is in excellent agreement with the experimental data. A high optical absorption coefficient of up to $1\times 10^5$ cm${}^{-1}$ is found, indicating a good material absorption within the ultraviolet C (UVC) range. The findings of this work would be beneficial to both theoretical and experimental research works to explore the potential applications of CeO₂ in optoelectronics devices.

In this study, the WIEN2k code, utilizing the full potential linearized augmented plane wave (FPLAPW) approach within the framework of density functional theory (DFT), explicitly employing the PBEsol approximation, is employed to investigate the fundamental properties of W-doped and (Mo, W) co-doped cubic CeO₂. Herein, lattice constants, bulk modulus and cell volumes were evaluated for structural properties. The total density of states (TDOS) for various doped and co-doped CeO₂ systems was used to explain the origin of magnetic behavior. The band structure (BS) calculations show that the doped and co-doped materials exhibit semiconductor behavior with a direct bandgap in both spin channels. The calculated total spin magnetic moments of W/CeO₂ and (Mo, W)/CeO₂ alloys are 2.002${\mu }_B$ and 4.007${\mu }_{B,}$ respectively.

Furthermore, the optical absorption shows absorption peaks in the visible range and a redshift. As a result, adding molybdenum and tungsten additives improves the electro-optical properties of previous materials.