Related papers: Metallization of solid molecular hydrogen in two d…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space…
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 use synchrotron x-ray diffraction and electrical transport under pressure to probe both the magnetism and the structure of single crystal NiS2 across its Mott-Hubbard transition. In the insulator, the low-temperature antiferromagnetic…
The correlation-driven metal-insulator (Mott) transition at a solid surface is studied within the Hubbard model for a semi-infinite lattice by means of the dynamical mean-field theory. The transition takes place at a unique critical…
The metal-insulator transition in VO2 was investigated using the three-band Hubbard model, in which the degeneracy of the 3d orbitals, the on-site Coulomb and exchange interactions, and the effects of lattice distortion were considered. A…
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…
The mechanism that drives a metal-insulator transition in an undoped quasi-one-dimensional Mott insulator is examined in the framework of the Hubbard model with two different hoppings t_{perp 1} and t_{perp 2} between nearest-neighbor…
A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with…
Moir\'e superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. We report on an exact diagonalization…
The single-particle dynamics close to a metal-to-insulator transition induced by strong repulsive interaction between the electrons is investigated. The system is described by a half-filled Hubbard model which is treated by dynamic…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory recently developed by Bulla and Potthoff. The phase boundary of the metal-insulator…
The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction $U$, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of…
We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an inter-orbital hopping (inter-band hybridization). Both terms are relevant to the realistic…
We review our recent results on Anderson localization in systems of two interacting particles coupled by contact interactions. Based on an exact mapping to an effective single-particle problem, we numerically investigate the occurrence of…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
The metal-insulator transition of the quarter-filled Hubbard model on triangular lattice is studied at the mean field level. We find a quasi-one dimensional metallic state with a collinear magnetic order competes closely with an insulating…
We investigate the ground-state phase diagram of the one-dimensional "ionic" Hubbard model with an alternating periodic potential at half-filling by numerical diagonalization of finite systems with the Lanczos and density matrix…
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…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
We investigate nonmagnetic metal-insulator transition in the 1/5-depleted square lattice Hubbard model at half-filling within the 8-site cellular dynamical mean field theory. We find that a metal-insulator transition without any signatures…