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26 April 2024

» arxiv » 0804.1093

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Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF$_3$
I. Leonov ; N. Binggeli ; Dm. Korotin ; V. I. Anisimov ; N. Stoji' c ; D. Vollhardt ;
Date:	7 Apr 2008
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 extit{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 KCuF$_3$ agree well with experiment.
Source:	arXiv, 0804.1093
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