Dynamical mean-field approach to materials with strong electronic correlations
1 Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, Praha 6 16253, Czech Republic
2 Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany
3 Institute of Theoretical Physics, University of Warsaw, ul. Hoża 69, 00-681 Warszawa, Poland
4 Institute of Metal Physics, Russian Academy of Sciences, 620041 Yekaterinburg GSP-170, Russia
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.
© EDP Sciences, Springer-Verlag, 2010