Ab initio calculation on ferromagnetic reduced anatase Ti O 2 − δ

The room-temperature ferromagnetism of reduced anatase ( Ti O 2 − δ ) is studied using density functional calculation. Two kinds of point defects, titanium interstitial and oxygen vacancy ( O v ) , have been studied. The calculated magnetization shows that O v is the point defect substantially relat...

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Bibliographic Details
Published in:Journal of applied physics 2008-02, Vol.103 (7), p.07B911-07B911-3
Main Authors: Zuo, Xu, Yoon, Soack-Dae, Yang, Aria, Vittoria, Carmine, Harris, Vincent G.
Format: Article
Language:English
Subjects:
anatase
calculation
ferromagnetism
interstitial
vacancy
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Summary:The room-temperature ferromagnetism of reduced anatase ( Ti O 2 − δ ) is studied using density functional calculation. Two kinds of point defects, titanium interstitial and oxygen vacancy ( O v ) , have been studied. The calculated magnetization shows that O v is the point defect substantially related to the observed ferromagnetism. A model of the ferromagnetism is given based on the spin-polarized Ti 3 F + cluster and the double exchange between the clusters. The calculated density of states supports the model and is in agreement with the donor impurity band exchange model.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.2839342