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|Title:||Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutile TiO2||Authors:||Yang, K.
|Issue Date:||15-Jan-2010||Citation:||Yang, K., Dai, Y., Huang, B., Feng, Y.P. (2010-01-15). Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutile TiO2. Physical Review B - Condensed Matter and Materials Physics 81 (3) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.81.033202||Abstract:||We present theoretical evidence for local magnetic moments on Ti 3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment. 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 μB 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 antiferromagneticlike behavior in oxygen-deficient Ti-O systems. © 2010 The American Physical Society.||Source Title:||Physical Review B - Condensed Matter and Materials Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/96167||ISSN:||10980121||DOI:||10.1103/PhysRevB.81.033202|
|Appears in Collections:||Staff Publications|
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