Physics
Scientific paper
May 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011njph...13e3002q&link_type=abstract
New Journal of Physics, Volume 13, Issue 5, pp. 053002 (2011).
Physics
1
Scientific paper
On the basis of our idea of degree modulation, by using systematic first-principles calculations, we study the electronic structure and magnetic properties of SrCrO3. Our results suggest that SrCrO3 is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in transition-metal oxides. Among various possible AF states, C-type spin ordering with a small amount of orbital polarization (the dxy orbital is more occupied than the dyz/zx orbital) is favored. The detailed understanding of the mechanism that stabilizes the C-type AF state is analyzed on the basis of the competition between itinerant Stoner instability and superexchange, and our results suggest that magnetic instability rather than lattice or charge instabilities plays an important role in this system. The experimentally observed c-axis compressed tetragonal distortion can be naturally explained with the C-type AF state. By using the LDA+U method to study this system, we show that the wrong ground state will be obtained if U is large.
Fang Zhong
Jin C.-Q.
Li Zhi
Qian Yumin
Wang Guangtao
No associations
LandOfFree
The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations 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 The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-940921