Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

Details Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

2008-04-07

arxiv.org/abs/0804.1093v2

Phys. Rev. Lett. 101, 096405 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.101.096405

A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.

Affiliated with

Also associated with

No associations

Rating

Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 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 Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-729975