Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutile TiO 2
By Kesong Yang, Ying Dai, Baibiao Huang, Y. Feng. 2009
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We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 79, 113201 (2009)]. Results of our first-principles GGA+U calculations reveal that an oxygen vacancy converts two Ti4+ ions to two Ti3+ ions in anatase phase, which results in a local magnetic moment of 1.0 $\mu_B$ per Ti3+. The two Ti3+ ions, however, form a stable antiferromagnetic state, and similar antiferromagnetism is also observed in oxygen-deficient rutile phase TiO2. The calculated results are in good agreement with the experimentally observed antiferromagnetic-like behavior in oxygen-deficient Ti-O systems.
Subfields: Condensed Matter Physics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/d8e951faa3c05a46baad30c7eddeaebdb3978a65
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In Materials Chemistry
Citations in the corpus
- Oxygen vacancy-mediated enhanced ferromagnetism in undoped and Fe-doped TiO2 nanoribbons (2014, background): “They interpreted that the two electrons associated with Ov will convert neighbouring Ti4+ ions into two Ti3+ ions which induce an equal local magnetic moment of 1 μB at these sites and results in net antiferromagnetism [49].”