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Dynamical mean-field approach to materials with strong electronic correlations

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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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Authors and Affiliations

  1. Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, Praha 6, 16253, Czech Republic

    J. Kuneš

  2. Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135, Augsburg, Germany

    I. Leonov, M. Kollar & D. Vollhardt

  3. Institute of Theoretical Physics, University of Warsaw, ul. Hoża 69, 00-681, Warszawa, Poland

    K. Byczuk

  4. Institute of Metal Physics, Russian Academy of Sciences, 620041, Yekaterinburg, GSP-170, Russia

    V. I. Anisimov

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  1. J. Kuneš
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  2. I. Leonov
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  3. M. Kollar
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  4. K. Byczuk
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  5. V. I. Anisimov
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  6. D. Vollhardt
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Correspondence to D. Vollhardt.

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Kuneš, J., Leonov, I., Kollar, M. et al. Dynamical mean-field approach to materials with strong electronic correlations. Eur. Phys. J. Spec. Top. 180, 5–28 (2009). https://doi.org/10.1140/epjst/e2010-01209-0

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