Please use this identifier to cite or link to this item:
|Title:||Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutile TiO2|
|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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Feb 21, 2019
WEB OF SCIENCETM
checked on Feb 4, 2019
checked on Feb 8, 2019
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.