Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 93, Issue -, Pages 193-200Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2014.06.016
Keywords
CoO; Half-metallic; Ferromagnetism; First-principles calculations
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Funding
- National Natural Science Foundation of China [51002104, 51101113]
- Natural Science Foundation of Tianjin City [14JCZDJC37800, 14JCYBJC16200]
- National High Technology Research and Development Program (863 Program) of China [2013AA030801]
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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.
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