Abstract
Electronic structure and magnetism in CoO systems with Co and O vacancies have been investigated using the first-principles calculations. The ground state of CoO is an antiferromagnetic insulator. CoO system with one Co vacancy shows a half-metallic characteristic due to the strong hybridization between Co and O atoms. CoO systems with two Co vacancies on 9, 11 and 9, 16 positions show a half-metallic character. The CoO system with two Co vacancies on 1, 9 positions is metallic, which can be attributed to the reduced electron that makes the Fermi level down. The CoO systems with two Co vacancies on other positions are ferromagnetic insulators. The CoO system with one O vacancy is a ferromagnetic insulator.
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