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.