Electronic, magnetic and optical properties of C- and N-doped CeO2 bulk and (111) surface from first-principles.

The electronic, magnetic and optical properties of C- and N-doped CeO 2 bulk and (111) surface have been systematically investigated by first-principles calculations. The results show that the spin splitting occurs when doping atoms replace the anion sites in the CeO 2 matrix, causing a local magnetic moment of 2.00, and 1.00 μ B for C- and N-doping, respectively. The strong hybridization between dopants 2 p and O 2 p triplet-states around the Fermi level gives rise to the half-metallic character for doped bulk systems, while substitution onto the surface eliminates the degeneration of dopants 2 p orbitals, which results in anisotropic spin atmosphere. Especially, owing to the low formation energy and available RTFM, N-doped CeO 2 would be easily realized in the experiment and should also be wonderful candidate materials for oxide spintronics. In addition, compared with N-doped CeO 2 , the calculated optical properties reveal that C-doped CeO 2 (111) surface is able to enhance the absorption of the visible light. [ABSTRACT FROM AUTHOR]