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Highlights: [•] CoO system with one Co vacancy shows a half-metallic characteristic. [•] CoO systems with two Co vacancies on 9, 11 and 9, 16 positions show the half-metallic character. [•] CoO with two Co vacancies on 1, 9 positions is metallic. [•] CoO with two Co vacancies on other positions is ferromagnetic insulators. [ABSTRACT FROM AUTHOR]

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 Co 2+ 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. Ti 2 Co 14 O 16 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. [ABSTRACT FROM AUTHOR]