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arXiv · 1003.3600

Dynamical mean-field approach to materials with strong electronic correlations

J. Kunes·I. Leonov·M. Kollar·K. Byczuk·V. I. Anisimov·D. Vollhardt
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Abstract

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the dynamical mean-field theory (DMFT). The application to four outstanding problems in this field is discussed: (i) we compute the full valence band structure of the charge-transfer insulator NiO by explicitly including the p-d hybridization, (ii) we explain the origin for the simultaneously occuring metal-insulator transition and collapse of the magnetic moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of plane-wave pseudopotentials which allows us to compute the orbital order and cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a general explanation for the appearance of kinks in the effective dispersion of correlated electrons in systems with a pronounced three-peak spectral function without having to resort to the coupling of electrons to bosonic excitations. These results provide a considerable progress in the fully microscopic investigations of correlated electron materials.

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J. Kunes, I. Leonov, M. Kollar, K. Byczuk, V. I. Anisimov, D. Vollhardt. 2010-06-15. Dynamical mean-field approach to materials with strong electronic correlations. https://doi.org/10.1140/epjst%2Fe2010-01209-0

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