Journal
PHYSICAL REVIEW LETTERS
Volume 101, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.096405
Keywords
-
Categories
Funding
- Russian Foundation for Basic Research [RFFI-07-02-00041]
- the Deutsche Forschungsgemeinschaft [SFB 484]
- Light Source Theory Network
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available