Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3 - Condensed Matter > Strongly Correlated ElectronsReport as inadecuate




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Abstract: A computational scheme for the investigation of complex materials withstrongly interacting electrons is formulated which is able to treat atomicdisplacements, and hence structural relaxation, caused by electroniccorrelations. It combines ab initio band structure and dynamical mean-fieldtheory and is implemented in terms of plane-wave pseudopotentials. Theequilibrium Jahn-Teller distortion and antiferro-orbital order found forparamagnetic KCuF3 agree well with experiment.



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

Source: https://arxiv.org/



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