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- Title
Electronic Structures and Magnetism of Rutile TiO with Vacancy Defects from First Principles: GGA + U Calculations.
- Authors
Li, D.; Li, R.; Chen, Y.; Guo, X.; Yang, J.
- Abstract
The magnetism and the electronic structures of vacancy defects in rutile TiO crystals are calculated by using the first-principles projector augmented wave pseudopotential way. O single vacancy does not show magnetism. But, O divacancy has a magnetic moment of about 2.0 μ each divacancy, which is primarily attributed to the Ti 3 d states and the hybridization between the O 2 p states and Ti 3 d states. The origin of magnetism with Ti vacancy or divacancy is primarily attributed to the O 2 p states. The mutual compensation mechanism in the Ti O system causes a magnetic moment drop to 1.2 μ /supercell.
- Subjects
ELECTRONIC structure; MAGNETISM; MAGNETIC semiconductors; TRANSITION metals
- Publication
Journal of Superconductivity & Novel Magnetism, 2017, Vol 30, Issue 1, p243
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-016-3700-2