A first-principles prediction on the magnetism in CoO with Co and O Vacancies

JOURNAL OF ALLOYS AND COMPOUNDS

卷:610

Article

Yin, M. Y.¹  Wang, X. C.¹  Mi, W. B.²  Chen, G. F.³  Yang, B. H.¹ 

[1] Tianjin Univ Technol, Sch Elect Informat Engn, Tianjin Key Lab Film Elect & Communicate Devices, Tianjin 300191, Peoples R China

[2] Tianjin Univ, Inst Adv Mat Phys, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Fac Sci, Tianjin 300072, Peoples R China

[3] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China

关键词: CoO;    Half-metallic;    Ferromagnetism;    First-principles calculations;   

DOI  :  10.1016/j.jallcom.2014.05.040

来源: Elsevier

【 摘 要 】

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. (C) 2014 Elsevier B.V. All rights reserved.

【 授权许可】

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