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

@article{Leonov2008StructuralRD,
  title={Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3.},
  author={Ivan Leonov and Nadia Binggeli and Dm.M. Korotin and Vladimir I. Anisimov and Nata{\vs}a Stoji{\'c} and Dieter Vollhardt},
  journal={Physical review letters},
  year={2008},
  volume={101 9},
  pages={
          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. 

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  • D. Legut, U. D. Wdowik
  • Chemistry, Medicine
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2013
TLDR
The results show that the orthorhombic polymorph is energetically not preferred, and similarities and differences between the vibrational dynamics of two distinct tetragonal lattices of the KCuF(3) system are discussed.
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