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Ferromagnetism in Defective TiO2: First-principles Calculations
ZONG Zhaocun, ZHANG Cunxi, QIN Xiaoping
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2016, 33 (4): 477-482.  
Abstract621)   HTML0)    PDF (5108KB)(1753)      
Coexistence of Ti vacancies and O vacancies is calculated to study ferromagnetic ordering in undoped rutile TiO2. It shows that O vacancy (VO) favors magnetic state in undoped TiO2. Spin polarization induced by VO is more localized than that induced by VTi, which is the reason that FM coupling of two VO is weaker than that of two VTi . FM coupling of two VTi is strengthened as VO is introduced. Long-range FM coupling between two separate VTi is mediated by electrons introduced by VO. Magnetic moments induced by two VO quenched as VTi is introduced. VO contributes magnetic moment only if the number of VO is more than twice that of VTi. It is in quantitative agreement with experimental results that VO can promote ferromagnetic ordering, and magnetic moment increase with increase of the number of VO.
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