Magnetism and electronic structure in Zn and Ti doped CoO: A first-principles study

Electronic structure and magnetism in CoO systems doped with Zn and Ti have been studied by the first-principles calculations. The ground state is an antiferromagnetic insulator in CoO. The Zn-doped CoO becomes ferromagnetic insulators, but the Co2+ magnetic moment is enhanced due to the Zn incorporation. By introducing one Ti atom into CoO, the conductivity is enhanced by comparing with pure CoO. The system of CoO doped with two Ti atoms on 9 and 11 substitution positions shows a half-metallic character due to the strong hybridization between Ti and Co atoms. Ti2Co14O16 systems with Ti atoms at 9, 10 and 9, 16 and 1,9 positions show the metallic characteristics with a large spin polarization, which can enhance the conductivity of CoO systems. (C) 2014 Elsevier B.V. All rights reserved.