Related papers: Cation Dependence of the Electronic States in Mole…
In recent years there has been significant interest in the concepts of synthetic dimensions, where one couples the internal degrees of freedom of a particle to form higher-dimensional lattices in lower-dimensional physical structures. For…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
Percolation and jamming phenomena are investigated for anisotropic sequential deposition of dimers (particles occupying two adjacent adsorption sites) on a square lattice. The influence of dimer alignment on the electrical conductivity was…
Charge ordering accompanied by lattice distortion in quasi-two dimensional organic conductors \theta-(ET)2X (ET=BEDT-TTF) is studied by using an extended Hubbard model with Peierls-type electron-lattice couplings within the Hartree-Fock…
We consider the two-terminal conductance of a one-dimensional Mott insulator undergoing the commensurate-incommensurate quantum phase transition to a conducting state. We treat the leads as Luttinger liquids. At a specific value of…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
The closed analytical expression for the electron density of states function in a rectangular lattice is derived in an elementary way in terms of complete elliptic integrals of the first kind. The lattice can be treated as a deformed square…
The basic and the charge density wave (CDW) structures of the monoclinic $NbS_3-II$ polymorph were studied by synchrotron x-ray diffraction, ab-initio calculation, simulation of electron diffraction patterns and by atomic-resolution…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
Systematic pressure- and temperature-dependent infrared studies on the two-dimensional organic quantum spin-liquid $\beta^{\prime}$-EtMe$_3$Sb[Pd(dmit)$_2$]$_2$ disclose the electronic and lattice evolution across the Mott insulator-metal…
Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics. Incorporating metal centers in the molecular backbone…
A full three-dimensional model for the calculation of the electronic structure of semiconductor quantum dots (QD) and molecules (QDM) grown on high index surfaces and/or in the presence of an external magnetic field is presented. The strain…
Theoretical studies on charge ordering phenomena in quarter-filled molecular (organic) conductors are reviewed. Extended Hubbard models including not only the on-site but also the inter-site Coulomb repulsion are constructed in a…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
We investigate the evolution of the Mott insulators in the triangular lattice Hubbard Model, as a function of hole doping $\delta$ in both the strong and intermediate coupling limits. Using the advanced density matrix renormalization group…
The frequency-dependent conductivity is studied for both the one-dimensional Hubbard model and a model of spinless fermions, using a selection rule, the Bethe ansatz energy eigenstates, and conformal invariance. For densities where the…
We study the pressure dependence of the superconducting transition temperature of an organic superconductor $\beta'$-(BEDT-TTF)$_2$ICl$_2$ by applying the fluctuation exchange method to the Hubbard model on the original two-band lattice at…