title: 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.
authors.affiliation: School of Physics, Beijing Institute of Technology, 100081, Beijing, P. R. China.
authors.forename: H
authors.initials: H
authors.lastname: Shi
authors.affiliation: Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Qld 4072, Australia.
authors.forename: T
authors.initials: T
authors.lastname: Hussain
authors.affiliation: Department of Physics and Astronomy, Uppsala University, Box 516, 75120 Uppsala, Sweden.|Department of Materials and Engineering, Royal Institute of Technology (KTH), 10044 Stockholm, Sweden.
authors.forename: R
authors.initials: R
authors.lastname: Ahuja
authors.affiliation: Quantum Functional Semiconductor Research Center (QSRC), Dongguk University, Seoul 100715, Republic of Korea.
authors.forename: T W
authors.initials: TW
authors.lastname: Kang
authors.affiliation: Department of Physics and Astronomy, Uppsala University, Box 516, 75120 Uppsala, Sweden.|Quantum Functional Semiconductor Research Center (QSRC), Dongguk University, Seoul 100715, Republic of Korea.
authors.forename: W
authors.initials: W
authors.lastname: Luo