Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

I. Leonov; N. Binggeli; Dm. Korotin; V. I. Anisimov; N. Stojic; D. Vollhardt

doi:10.1103/PhysRevLett.101.096405

Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

Strongly Correlated Electrons 2008-09-03 v2 Materials Science

Authors: I. Leonov , N. Binggeli , Dm. Korotin , V. I. Anisimov , N. Stojic , D. Vollhardt

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Abstract

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.

Keywords

electronic structure relaxation dynamics density functional theory

Cite

@article{arxiv.0804.1093,
  title  = {Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3},
  author = {I. Leonov and N. Binggeli and Dm. Korotin and V. I. Anisimov and N. Stojic and D. Vollhardt},
  journal= {arXiv preprint arXiv:0804.1093},
  year   = {2008}
}

Comments

4 pages, 3 figures

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