Effects of strong correlations on low-dimensional and multi-orbital electronic systems

Brigitte Hänger

Ayao Okiji, Norio Kawakami

H. L. Nourse

The single-orbital Hubbard model is often a good description of the low energy dynamics of strongly correlated electron systems. Importantly, the single-orbital Hubbard model at half-filling is able to capture the Mott metal-insulator transition that occurs in many materials. However, there are insulating phases (as well as other exotic phases) that occur due to strong electronic correlations in materials that are away from half-filling. In many cases, these additional phases occur because the constituent electrons of the material come from multi-orbital atomic environments that require more complicated descriptions such as the multi-orbital Hubbard model. In other cases, as we show in this thesis, the rich phase diagram arises from the underlying lattice because of special geometric features.For example, decorated lattices, which often occur in organometallics (e.g., metal-organic frameworks (MOFs)), have geometrical complexity due to the molecular structures that decorate the lattice. We argue that the effective description for many of these materials is the single-orbital Hubbard model. Yet, these materials still have rich phase diagrams because the molecular structures of the material cause effective multi-orbital interactions generated from the local Coulomb interaction.We investigate the single-orbital Hubbard model on the decorated honeycomb lattice at zero temperature using rotationally invariant slave-boson (RISB) theory in the mean-field approximation, at a range of fillings. Numerous metal-insulator transitions occur - the insulating phases include a real-space Mott insulator, a dimer Mott insulator, a trimer Mott insulator, flat-band ferromagnets, and a spin-1 Mott insulator, dominated by spin-triplet fluctuations. This menagerie of phases is caused by effective multi-orbital interactions arising from the interplay of electronic correlations, lattice structure, and band filling effects. For example, with only on-site Coulomb interactions, the spin-1 Mott insulator is driven by an effective Hund's coupling on a three-site ring that favors the formation of triplets when the three-site ring has four electrons. We argue that this exotic phase may be realized in layers of the organometallic molecular crystal Mo3S7(dmit)3.

Guijing Duan, Yunlong Wang, Zhiguang Liao +2 more

We present a theoretical study of the low-energy physics of a quarter-hole-filled two-orbital bilayer Hubbard model motivated by transition-metal bilayer systems with strong orbital-selective interlayer hybridization. By explicitly treating the strong interlayer bonding of dz2 orbitals within a molecular orbital basis and projecting out high-energy electronic states, we derive a low-energy effective Kugel-Khomskii Hamiltonian describing the interplay between electron spin and emergent layer pseudospin degrees of freedom. We map out a rich ground state phase diagram featuring diverse spin and charge ordered states. These include conventional ferromagnetic and antiferromagnetic phases with layer staggered charge densities, a layer-coherent phase characterized by spontaneous interlayer quantum coherence, and a novel maximally spin-layer-entangled phase with a hidden composite spin-layer order. We show that this exotic hidden ordered phase arises from the spontaneous breaking of an emergent O(4) symmetry down to a O(3), manifesting a unique excitation spectrum with three entangled gapless Goldstone modes. Our results uncover a geometrically driven mechanism for realizing composite entanglement in strongly correlated bilayer systems and provide a concrete theoretical framework relevant to bilayer nickelate superconductors and other multi-component correlated materials.

Nobuhiro Sue, Yuhei Natsume, 須江 信洋 +1 more

Dolev Goldberger, Ido Zemach, Lei Zhang +4 more

Low-order hybridization expansion methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA) are widely used impurity solvers in the study of strongly correlated systems, yet their accuracy in genuine multi-orbital settings remains poorly understood. Using the decoupled orbital limit as a controlled reference point, we derive analytic results connecting multi-orbital restricted propagators and Green's functions to their single-orbital counterparts, identify the diagrammatic mechanisms responsible for the breakdown of low-order methods in multi-orbital settings, and determine their regimes of applicability. Our central finding is that the accuracy of these methods is governed by the least correlated orbital: i.e., the orbital with the most rapidly decaying retarded Green's function. That orbital's properties are transferred to all other orbitals through a spurious coupling generated by the truncated expansion, thereby suppressing correlation-induced features such as the Kondo resonance. This occurs even in orbitals that are themselves strongly correlated within single-orbital calculations using the same approximation scheme. We confirm this numerically across representative two-orbital model systems in the steady-state, systematically identifying the parameter regimes in which low-order methods succeed or fail. Our results provide a practical guide for assessing when insights from single-orbital calculations carry over to multi-orbital settings, and serve as a benchmark for the development and validation of higher-order multi-orbital impurity solvers.