Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

16 pages, 5 figures

Scientific paper

10.1103/PhysRevB.81.033202

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.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2 will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-718165

All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.