Dynamical mean-field approach to materials with strong electronic correlations

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.

24 pages, 14 figures, final version, submitted to Eur. Phys. J. for publication in the Special Topics volume "Cooperative Phenomena in Solids: Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom"

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• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
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• Kinks in the electronic specific heat
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Cited by in corpus (33)

• Strong electronic correlations from Hund's coupling
• Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors
• Disproportionation and Metallization at Low-Spin to High-Spin Transition in Multiorbital Mott Systems
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components
• Correlation-driven topological Fermi surface transition in FeSe
• Mass enhancement in 3d and s-p perovskites from symmetry breaking
• Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Coexistence of spin-triplet superconductivity with magnetism within a single mechanism for orbitally degenerate correlated electrons: Statistically-consistent Gutzwiller approximation
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Compositional phase stability of correlated electron materials within DFT+DMFT
• Dynamical Mean-Field Theory
• Kinks in the electronic dispersion of the Hubbard model away from half filling
• Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe${}_2$O${}_3$ under ultra-high pressures
• Single- and Multimagnon Dynamics in Antiferromagnetic $\alpha$-Fe${}_2$O${}_3$ Thin Films
• Satellites in the Ti~1$s$ core level spectra of SrTiO${}_3$ and TiO${}_2$
• The Electronic Correlation Strength of Pu
• Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$ core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides
• Spectral properties of spin-orbital polarons as a fingerprint of orbital order
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Exploring strong electronic correlations in the breathing kagome metal Fe${}_3$Sn
• Metal-insulator transition in CaCu${}_3$Fe${}_4$O${}_{12}$