Dynamical mean-field approach to materials with strong electronic correlations

TL;DR

This paper reviews recent advances in applying the LDA+DMFT method to study strongly correlated electron materials, demonstrating its effectiveness in explaining complex phenomena like metal-insulator transitions, orbital order, and spectral features.

Contribution

It introduces a comprehensive review of LDA+DMFT applications, including new computational schemes and explanations for key correlated electron behaviors.

Findings

Computed full valence band of NiO including p-d hybridization

Explained metal-insulator transition and magnetic collapse in MnO and Fe2O3

Described a GGA+DMFT scheme for orbital order and Jahn-Teller distortions

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.