Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.81.033202
Title: Density-functional characterization of antiferromagnetism in oxygen-deficient anatase and rutile TiO2
Authors: Yang, K.
Dai, Y.
Huang, B.
Feng, Y.P. 
Issue Date: 15-Jan-2010
Source: 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

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

93
checked on Feb 22, 2018

WEB OF SCIENCETM
Citations

98
checked on Jan 22, 2018

Page view(s)

34
checked on Feb 25, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.