Related papers: Metallization of solid molecular hydrogen in two d…
The Mott transition is a paradigmatic phenomenon where Coulomb interactions between electrons drive a metal-insulator phase transition. It is extensively studied within the Hubbard model, where a quantum critical transition occurs at a…
It has been proposed that an extended version of the Hubbard model which potentially hosts rich correlated physics may be well simulated by the transition metal dichalcogenide (TMD) moir\'{e} heterostructures. Motivated by recent reports of…
We study the transitions from band insulator to metal to Mott insulator in the ionic Hubbard model on a two dimensional square lattice using determinant Quantum Monte Carlo. Evaluation of the temperature dependence of the conductivity…
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly…
The Hubbard model in the strong-coupling regime is mainly studied by Kondo-lattice theory or 1/d expansion theory, with d the spatial dimensionality. In two dimensions and higher, the ground state within the Hilbert subspace with no order…
Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M$_2$ vanadium dioxide is broken down into its component parts and investigated.…
Inspired by the recent experimental report on the pressure induced superconductor-insulator transition in cuprate superconductors as well as the superconductivity of the Ruddlesden-Popper-phase La$_3$Ni$_2$O$_7$ under high pressure, we…
In bilayers of semiconducting transition metal dichalcogenides, the twist angle between layers can be used to introduce a highly regular periodic potential modulation on a length scale that is large compared to the unit cell. In such…
We have studied the critical behaviour of a doped Mott insulator near the metal-insulator transition for the infinite-dimensional Hubbard model using a linearized form of dynamical mean-field theory. The discontinuity in the chemical…
The coupling of electronic degrees of freedom in materials to create hybridized functionalities is a holy grail of modern condensed matter physics that may produce novel mechanisms of control. Correlated electron systems often exhibit…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
I investigate band and Mott insulating states in a two-band Hubbard model, with the aim of understanding the differences between the idealised one-orbital model and the more realistic multi-band case. Using a projection ansatz I show that…
The mass-imbalanced Hubbard model represents a continuous evolution from the Hubbard to the Falicov-Kimball model. We employ dynamical mean field theory and study the paramagnetic metal-insulator transition, which has a very different…
The analogue of a Mott-Hubbard transition is discussed, which appears at an incommensurate filling in a model of a two-dimensional plane, randomly tiled with CuO_4 `molecules', simulating the copper-oxide planes of high-T_c superconductors.…
We study the Hubbard-Holstein model, which includes both the electron-electron and electron-phonon interactions characterized by $U$ and $g$, respectively, employing the dynamical mean-field theory combined with Wilson's numerical…
To understand the essence of the exciton Mott transition in three-dimensional electron-hole systems, the metal-insulator transition is studied for a two-band Hubbard model in infinite dimensions with interactions of electron-electron…
We study the doping-driven Mott metal-insulator transition for multi-orbital Hubbard models with Hund's exchange coupling at finite temperatures. As in the single-orbital Hubbard model, the transition is of first-order within dynamical mean…
We investigate the influence of an unoccupied band on the transport properties of a strongly correlated electron system. For that purpose, additional orbitals are coupled to a Hubbard model via hybridization. The filling is one electron per…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…