Electronic Structure of Weakly Correlated Antiferromagnetic Metal SrCrO3: First-principles calculations

Details Electronic Structure of Weakly Correlated Antiferromagnetic Metal SrCrO3: First-principles calculations Electronic Structure of Weakly Correlated Antiferromagnetic Metal SrCrO3: First-principles calculations

2010-07-19

arxiv.org/abs/1007.3156v1

Physics

Condensed Matter

Materials Science

17 pages 15 figures

Scientific paper

By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in transition-metal oxides. Among various possible AF states, the C-type spin ordering with small amount of orbital polarization (dxy orbital is more occupied than the d_{yz/zx} orbital) is favored. The detailed mechanism to stabilize the C-type AF state is analyzed based on the competition between the itinerant Stoner instability and superexchange, and our results suggest that the magnetic instability rather than the orbital or lattice instabilities plays an important role in this system. The experimentally observed compressive tetragonal distortion can be naturally explained from the C-type AF state. By applying the LDA+$U$ method to study this system, we show that wrong ground state will be obtained if $U$ is large.

Affiliated with

Also associated with

No associations

Rating

Electronic Structure of 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 Electronic Structure of 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 Electronic Structure of Weakly Correlated Antiferromagnetic Metal SrCrO3: First-principles calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-62408