Related papers: Suppression of rectification at metal-Mott-insulat…
We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved completely self-consistently with the electrostatic charge density and outside the normal density functional theory (DFT) electronic structure…
We prepare and study a two-component Mott insulator of bosonic atoms with two particles per site. The mapping of this system to a magnetic spin model, and the subsequent study of its quantum phases, require a detailed knowledge of the…
Schottky barrier inhomogeneities are expected at the metal/TMDC interface and this can impact device performance. However, it is difficult to account for the distribution of interface inhomogeneity as most techniques average over the…
The pyrochlore lattice involves corner sharing tetrahedra and the resulting geometric frustration is believed to suppress any antiferromagnetic order for Mott insulators on this structure. There are nevertheless short-range correlations…
At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
Ultrathin two-dimensional semiconductors obtained from layered transition-metal dichalcogenides such as molybdenum disulfide (MoS2) are promising for ultimately scaled transistors beyond Si. Although the shortening of the semiconductor…
We obtain exact numerical solutions of the degenerate Hubbard model in the limit of large dimensions (or large lattice connectivity). Successive Mott-Hubbard metal insulator transitions at integer fillings occur at intermediate values of…
We report on the investigation of the three-dimensional single-atom-resolved distributions of bosonic Mott insulators in momentum-space. Firstly, we measure the two-body and three-body correlations deep in the Mott regime, finding a…
As a generic model describing quasi-one-dimensional Mott and Peierls insulators, we investigate the Holstein-Hubbard model for half-filled bands using numerical techniques. Combining Lanczos diagonalization with Chebyshev moment expansion…
We consider extended Hubbard models with repulsive interactions on a Honeycomb lattice and the transitions from the semi-metal phase at half-filling to Mott insulating phases. In particular, due to the frustrating nature of the…
The ionic Hubbard model on a cubic lattice is investigated using analytical approximations and Wilson's renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to…
Contact resistance is a severe performance bottleneck for electronic devices based on two-dimensional layered (2D) semiconductors, whose contacts are Schottky rather than Ohmic. Although there is general consensus that the injection…
It is shown that a momentum-boost technique applied to the extended Kohn-Sham scheme enables the computational determination of the Mott insulating transition. Self-consistent solutions are given for correlated electron systems by the…
We study Mott insulator - superfluid transition in a two-band boson Hubbard model, which can be mapped onto a spin-1/2 XY model with spins coupled to an additional Ising degree of freedom. By using a modified mean field theory that include…
We present exactly solvable examples that topological Mott insulators can emerge from topologically trivial states due to strong interactions between atoms for atomic mixtures trapped in one-dimensional optical superlattice systems. The…
An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped…
The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca$_{2-x}$Sr$_x$RuO$_4$ and…
The physics of the Mott metal-insulator transition (MIT) has attracted huge interest in the last decades. However, despite broad efforts, some key theoretical predictions are still lacking experimental confirmation. In particular, it is not…
Asymmetric current--voltage ($I(V)$) curves, known as the diode or rectification effect, in one--dimensional electronic conductors can have their origin from scattering off a single asymmetric impurity in the system. We investigate this…