Ab initio studies of half-metallic ferromagnetism in carbon-doped CeO2

The electronic structures and magnetic properties in Carbon-doped CeO2 have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 μB per supercell with one Carbon dopant which mainly stems from Hund’s rule coupling based on rather localized 2p, 5d and 4f states. The hole-mediated long-range magnetic coupling between local magnetic moments can be attributed to the collective effects of the p–p, p–d, and p–f hybridizations between C and neighboring O or Ce atoms. Ferromagnetism and half-metallic characteristics of C-doped CeO2 make it possible to be an ideal material for spintronic devices.