Role of vacancies, light elements and rare-earth metals doping in CeO2

Abstract

The magnetic properties and electronic structures of pure, doped and defective cerium oxide (CeO2) have been studied theoretically by means of ab initio calculations based on the density function theory (DFT) with the hybrid HF/DFT technique named PBE0. Carbon (C), nitrogen (N), phosphorus (P), sulphur (S), lanthanum (La) and praseodymium (Pr) doped in CeO2 and CeO2 containing oxygen vacancies (Ov) were considered. Our spin-polarized calculations show that C, N, Pr dopants and Ov defects magnetize the non-magnetic CeO2 in different degree. The optical band gap related to photocatalysis for pure CeO2, corresponding to the ultraviolet region, is reduced obviously by C, N, S, Pr impurities and oxygen vacancies, shifting to the visible region and even further to the infrared range. Especially, N-, S- and Pr-doped CeO2 could be used to photocatalytic water splitting for hydrogen production. As the concentration of Ov increasing up to 5%, the CeO2 exhibits a half-metallic properties.

Achieving ferromagnetic insulating properties in La0.9Ba0.1MnO3 thin films through nanoengineering

“…We note that the CeO 2 phase is fully relaxed (data not shown here) in the ip direction due to the large lattice mismatch with STO (>1%), and therefore, the ip strain was not considered when inferring the Ce doping ratio from the op lattice constant. Ladoped CeO 2 can be regarded as a dilute magnetic oxide but the magnetization is usually at least two orders of magnitude lower than in manganites, 59,60 and hence its contribution to the overall magnetic signal is insignificant.…”

Enhanced Room‐Temperature Ferromagnetism in Composite CeO2/CeF3 Nanoparticles

“…A number of experimental works supported by DFT calculations point to defects like oxygen vacancies as the origin of room temperature ferromagnetism . On the contrary, some publications challenge this supposition on the basis of their experimental results .…”

Magnetic Properties of Rare Earth Doped SnO2, TiO2 and CeO2 Nanoparticles

“…The magnetic properties and electronic structures of pure and Pr doped CeO 2 have been studied theoretically by means of ab initio calculations based on the DFT . Their spin‐polarized calculations showed that Pr dopants and oxygen vacancies defects magnetize the non‐magnetic CeO 2 in different degree.…”

“…, whereas Li et al observed strong ferromagnetism. First principles calculations based on the density functional theory (DFT) have been applied to explore structural, electronic and magnetic properties of RE‐doped TiO 2 and CeO 2 NPs …”