Regular Article - Computational Methods
Silver impurities effects on CeO2 structural, electronic, magnetic, and optical properties: ab initio study
Laboratoire de Physique des Matériaux, Université 8 Mai 1945, Guelma, Algeria
Accepted: 12 October 2022
Published online: 25 October 2022
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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. corrected publication 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.