Accounting oxygen vacancy for half-metallicity and magnetism in Fe-doped CeO2 dilute magnetic oxide

•CexFe1−xO2 (x = 0.125 and 0.06) compounds are predicted as truly half metallic ferromagnet.•The HM gap increases with reduction in doping concentration from 0.125 to 0.06.•Oxygen vacancy in the present compounds enhances the half metallic ferromagnetism.

The present work explores the electronic and magnetic properties of Ce1−xFexO2 (x = 0.125 and 0.06) with and without oxygen vacancies by full potential linear augmented plane wave method (FPLAPW) based on density functional theory (DFT). An on-site Coulomb correction to the standard generalized gradient approximation (GGA) is used to describe exact exchange–correlation potential. The resulting GGA+U formalism, leads to the results comparable to realistic experiment. The calculated results show that the doping of Fe-atom induces the ferromagnetism in CeO2 with and without oxygen vacancy. Moreover, the studied compound retains half metallicity at both dopant concentrations with 100% spin polarization at Fermi level (EF). The emergence of ferromagnetism in it with/without oxygen vacancy can be attributed to F-center mechanism/double exchange mechanism.