Strongly correlated systems belong to a class of materials in which electron correlations play an important role. Correlated systems display many unconventional behaviours like high temperature superconductivity, fractionalised excitations, extremely fast non-linear optical responses and many more exotic properties. Thus strong correlated materials exhibit many interesting physics which have potential applications in a wide range of areas.In this Thesis, we explore the numerical simulation of a strongly correlated quasi one dimensional organic material Mo3S7(dmit)3.First, we propose a low energy Hamiltonian which is the Hubbard model on triangular lattice at two thirds filling to describe the low energy physics of the material Mo3S7(dmit)3 based on the experimental and numerical (DFT calculations) by Llusar et al. (Llusar et al. (2004)) investigations of this material. At the heart of this model lies a confluence of many interesting phenomena in strongly correlated system such as Kondo physics, symmetryprotected-topologically-ordered phase and spin liquids.We have also employed analytical techniques to show that the low energy physics of the model in the molecular limit is captured by the spin-one Heisenberg model and the ground state is in the Haldane phase. The model can be also mapped on to the Hubbard-Kondo lattice model with ferromagnetic interactions at half filling, whose ground state is believed to be in the Haldane phase. This mapping also helps us to understand the origin of insulating behaviour in this model.Matrix product states are one of the efficient numerical techniques to investigate onedimensional strongly correlated models. We have used the matrix product state formalism of DMRG to simulate the Hubbard model on the triangular necklace lattice at two-thirds filling. We have demarcated different phases exhibited by this model. From ourcalculations, we find that the model displays an unusual insulating phase away from half filling and the ground states of the model are found be in the Haldane phase. Properties such as the charge gap and the spin gap for the model have been calculated and compared with experiments.The Haldane phase is a symmetry-protected-topologically-ordered phase with edge states and a non-local string order. In our simulation using matrix products states, we see all these signatures, in addition to the double degeneracy in the entanglement spectrum that characterizes the Haldane phase. We find that the Haldane phase is robust despite the charge fluctuations in the model and the parity (inversion) symmetry protects the Haldane phase in fermionic models.The final part of the thesis deals with finding the tight-binding hopping integrals of Mo3S7(dmit)3 using density functional theory. We make an unitary transformation of Kohn-Sham orbitals obtained using DFT to Wannier orbitals. Using the overlap of Wannier orbitals in the real space, we find the magnitude of tight-binding integrals. From these tight-binding integrals we arrive at low energy effective models that describe the material Mo3S7(dmit)3
Topological Kondo insulators are strongly correlated materials where itinerant electrons hybridize with localized spins, giving rise to a topologically nontrivial band structure. Here, we use nonperturbative bosonization and renormalization-group techniques to study theoretically a one-dimensional topological Kondo insulator, described as a Kondo-Heisenberg model, where the Heisenberg spin-1/2 chain is coupled to a Hubbard chain through a Kondo exchange interaction in the p-wave channel (i.e., a strongly correlated version of the prototypical Tamm-Schockley model). We derive and solve renormalization-group equations at two-loop order in the Kondo parameter, and find that, at half filling, the charge degrees of freedom in the Hubbard chain acquire a Mott gap, even in the case of a noninteracting conduction band (Hubbard parameter U=0). Furthermore, at low enough temperatures, the system maps onto a spin-1/2 ladder with local ferromagnetic interactions along the rungs, effectively locking the spin degrees of freedom into a spin-1 chain with frozen charge degrees of freedom. This structure behaves as a spin-1 Haldane chain, a prototypical interacting topological spin model, and features two magnetic spin-1/2 end states for chains with open boundary conditions. Our analysis allows us to derive an insightful connection between topological Kondo insulators in one spatial dimension and the well-known physics of the Haldane chain, showing that the ground state of the former is qualitatively different from the predictions of the naive mean-field theory.
Moir\'e systems offer an exciting playground to study the many-body effects of strongly correlated electrons in regimes that are not easily accessible in conventional material settings. Motivated by a recent experiment on
WSe2/WS2 moir\'e bilayers [Y. Tang et al., Nature (London) 579, 353 (2020)], which realized a triangular superlattice with a small hopping (of approximately 10 Kelvin), with tunable density of holes, we explore the Hubbard model on the triangular lattice for intermediate temperatures $t\ensuremath{\lesssim}T<U$. Employing finite-temperature Lanczos calculations and closely following the fitting protocols used in the experiment, we recover the observed trends in the reported Curie-Weiss temperature $\mathrm{\ensuremath{\Theta}}$ with filling, using the reported interaction strength
U/t=20. We focus on the large increase of $|\mathrm{\ensuremath{\Theta}}|$ on decreasing the density below half filling and the sign change of $\mathrm{\ensuremath{\Theta}}$ at higher fillings, which signals the onset of ferromagnetism. The increase in $|\mathrm{\ensuremath{\Theta}}|$ is also seen in the $t\ensuremath{-}J$ model (the low-energy limit of the Hubbard model) in the intermediate temperature range, which we clarify is opposite to the trend in its high temperature limit. Differences between the low, intermediate, and high temperature regimes are discussed. Our numerical calculations also capture the crossover between short-range antiferromagnetic to ferromagnetic order in the intermediate temperature regime, a result broadly consistent with the experimental findings. We find that this behavior is a finite-temperature remnant of the underlying zero-temperature phase transition, which we explore with ground-state density matrix renormalization group calculations. We provide evidence of ferromagnetism characterized by weak (but robust) correlations that explain the small $\mathrm{\ensuremath{\Theta}}$ seen in the experiment.
We systematically investigate the stability of the symmetry-protected topological (SPT) Haldane phase in spin- 1 2 Heisenberg and half-filled Hubbard ladders coupled by ferromagnetic Hund's interactions. Using the density-matrix renormalization group method, we analyze key signatures of the Haldane phase: long-range string order, finite spin gap, and characteristic entanglement spectrum degeneracies. In spin-only Heisenberg ladders, we find immediate onset and continuous strengthening of the Haldane phase with increasing Hund's coupling. In contrast, the inclusion of charge fluctuations in Hubbard ladders leads to a nontrivial stability regime, revealing a robust yet bounded region where SPT order persists despite significant charge fluctuations. We identify distinct boundaries separating a trivial insulating phase from the Haldane SPT phase, governed by both Coulomb repulsion and Hund's coupling. Our results highlight the subtle interplay of spin and charge degrees of freedom in correlated itinerant systems and establish essential criteria for observing Haldane physics experimentally in fermionic ladder materials.
Two-dimensional density-matrix renormalization group method is employed to examine the ground-state phase diagram of the Hubbard model on the triangular lattice at half-filling. The calculation reveals two discontinuities in the double occupancy with increasing the repulsive Hubbard interaction
U at ${U}_{\mathrm{c}1}\ensuremath{\sim}7.8t$ and ${U}_{\mathrm{c}2}\ensuremath{\sim}9.9t$ (
t being the hopping integral), indicating that there are three phases separated by first-order transitions. The absence of any singularity in physical quantities for $0\ensuremath{\le}U<{U}_{\mathrm{c}1}$ implies a metallic phase in this regime. For
U>Uc2, the local spin density induced by an applied pinning magnetic field exhibits a three sublattice feature, which is compatible with the ${120}^{\ensuremath{\circ}}$ N\'eel-ordered state realized in the limit of $U\ensuremath{\rightarrow}\ensuremath{\infty}$. For
Uc1<U<Uc2, a response to the applied pinning magnetic field is comparable to that in the metallic phase with a relatively large spin correlation length, but showing neither valence bond nor chiral magnetic order, which therefore resembles gapless spin liquid. However, the spin structure factor for the intermediate phase exhibits the maximum at the
K and ${\mathrm{K}}^{\ensuremath{'}}$ points in the momentum space, which is not compatible to spin liquid with a large spinon Fermi surface. The calculation also finds that the pairing correlation function monotonically decreases with increasing
U and thus the superconductivity is unlikely in the intermediate phase.