Silver impurities effects on CeO2 structural, electronic, magnetic, and optical properties: ab initio study

In this study, the fundamental properties of silver-doped CeO2 forming the compounds Ce1−xAgxO2 [x = 3.125% (SC), 6.25% (BCC), and 12.5% (FCC)] were investigated using the full-potential linearized augmented plane wave FP-LAPW method based on spin-polarized density functional theory SP-DFT, as introduced in the Wien2k package. The calculations were carried out by adopting the revised Perdew–Burke–Ernzerh solid PBE-sol approach. The obtained findings from structural parameters show a decrease of both bulk modulus and lattice constants with increasing the concentrations. Meanwhile, the electronic properties, such as spin-polarized electronic band structures and density of states analysis of both spin channels, illustrate semiconductor ferromagnetic nature for doped compounds at all concentrations. Furthermore, the optical features, including energy absorption spectra and also the real and imaginary parts of the dielectric function, are investigated. These results reveal that Ce1−xAgxO2 (x = 3.125%, 6.25%, and 12.5%) possesses better optical absorbance than pure CeO2. From the above-mentioned results, it appears that the silver-doped CeO2 seems to be a promising candidate for spintronic and photocatalytic areas. Graphical abstract