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We present the first-ever multi-scale dynamical simulation of the temperature-controlled Mott metal-insulator transition in the Hubbard model. By integrating advanced electronic structure method and an efficient Gutzwiller/slave-boson…
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott-Hubbard…
The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…
Competition between superconductivity and charge order is a recurring theme in contemporary condensed matter physics. This is quintessentially captured in the attractive Hubbard model, a simple theoretical model where the competition can be…
The insulator-bad metal transition observed in the Jahn-Teller (JT) magnets orthonickelates RNiO$_3$ (R = rare earth or yttrium Y) is considered to be a canonical example of the Mott transition, traditionally described in the framework of…
The Mott insulator a-RuCl3, featuring the intertwined interplay of spin-orbit coupling (SOC) and Kitaev spin correlations, provides an unparalleled platform for probing quantum many-body physics. Using scanning tunneling…
The weak Mott insulating regime of the triangular lattice Hubbard model exhibits a rich magnetic phase diagram as a result of the ring exchange interaction in the spin Hamiltonian. These phases include the Kalmeyer-Laughlin type chiral spin…
Strongly-correlated electrons in transition-metal oxides give rise to intriguing emergent phenomena, including high-temperature superconductivity in cuprates. While simplified one-band Hubbard models capture some aspects, explicitly…
Recent investigations suggest that both spin-orbit coupling and electron correlation play very crucial roles in the $5d$ transition metal oxides. By using the generalized Gutzwiller variational method and dynamical mean-field theory with…
The single band, two dimensional Hubbard Hamiltonian has been extensively studied as a model for high temperature superconductivity. While Quantum Monte Carlo simulations within the dynamic cluster approximation are now providing…
We study the half-filled Hubbard model on a one-parameter family of vortex-full square lattices ranging from the isotropic case to weakly coupled Hubbard dimers. The ground-state phase diagram consists of four phases: A semi-metal and a…
We use determinant Quantum Monte Carlo simulations and exact diagonalization to explore insulating behavior in the Hubbard model with a bimodal distribution of randomly positioned local site energies. From the temperature dependence of the…
Fermionic atoms in optical lattices have served as a compelling model system to study and emulate the physics of strongly-correlated matter. Driven by the advances of high-resolution microscopy, the recent focus of research has been on…
To examine the insulating mechanism of 5$d$ transition metal oxide Sr$_2$IrO$_4$, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational…
The Hubbard model, containing only the minimum ingredients of nearest neighbor hopping and on-site interaction for correlated electrons, has succeeded in accounting for diverse phenomena observed in solid-state materials. One of the…
We investigated the Cu/Ni-O$_2$ bilayer multi-orbital Hubbard model with Cu/Ni impurity approximation embedded in the O lattice by incorporating the 3d$^{8}$ multiplet structure coupled to a full O-2p band. For this simplified model of…
For doped two-dimensional Mott insulators in their normal state, the challenge is to understand the evolution from a conventional metal at high doping to a strongly correlated metal near the Mott insulator at zero doping. To this end, we…
We consider a minimal model to investigate the metal-insulator transition in VO$_2$. We adopt a Hubbard model with two orbital per unit cell, which captures the competition between Mott and singlet-dimer localization. We solve the model…
There is growing evidence that the hole-doped single-band Hubbard and $t$-$J$ models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered…
The moir\'e superlattice formed by ABC stacked trilayer graphene aligned with a hexagonal boron nitride substrate (TG/h-BN) provides an interesting system where both the bandwidth and the topology can be tuned by an applied perpendicular…