Related papers: Molecular conductors with two-chain orbitals
The phase diagrams of quasi two-dimensional organic superconductors display a plethora of fundamental phenomena associated with strong electron correlations, such as unconventional superconductivity, metal-insulator transitions, frustrated…
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…
We analyze two simple models derived from a quantum-mechanical particle on an elliptical path. The first Hamiltonian operator is non-Hermitian but equivalent to an Hermitian operator. It appears to exhibit the same two-fold degeneracy as…
Charge transport is a revealing probe of the quantum properties of materials. Strong interactions can blur charge carriers resulting in a poorly understood "quantum soup". Here we study the conductivity of the Fermi-Hubbard model, a testing…
We theoretically investigate the interplay between charge ordering and magnetic states in quasi-one-dimensional molecular conductors TMTTF$_2X$, motivated by the observation of a complex variation of competing and/or coexisting phases. We…
We investigate sequential tunneling transport through a semiconductor double quantum dot structure by combining a simple microscopic quantum confinement model with a Mott-Hubbard type correlation model. We calculate nonperturbatively the…
We theoretically study the Hilbert space structure of two neighbouring P donor electrons in silicon-based quantum computer architectures. To use electron spins as qubits, a crucial condition is the isolation of the electron spins from their…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
The effect of disorder on a class of transition metal oxides described by a single orbital Hubbard model at half filling is investigated. The phases are characterized by the nature of the electronic and spin excitations. The frequency and…
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
This paper presents a method for determining the conductance matrix of multi terminal semiconductor structures with edge channels. This method appears to be applied within frameworks of the ordinary Landauer - uttiker formalism for the…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
Molecular wires (MW) are the fundamental building blocks for molecular electronic devices. They consist of a molecular unit connected to two continuum reservoirs of electrons (usually metallic leads). We rely on Landauer theory as the basis…
We present an extension of the work of D'Amato and Pastawski on electron transport in a one-dimensional conductor modeled by the tight binding lattice Hamiltonian and in which inelastic scattering is incorporated by connecting each site of…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
Transition metal (TM) compounds present a very big class of materials with quite diverse properties. There are among them insulators, metals, systems with insulator-metal transitions; most magnetic systems are TM compounds; there are among…
We report ab-initio calculations for the electronic structure of organic charge transfer salts $\kappa$-(ET)$_2$Cu[N(CN)$_2$]Br, $\kappa$-(ET)$_2$Cu[N(CN)$_2$]I, $\kappa^{\prime \prime}$-(ET)$_2$Cu[N(CN)$_2$]Cl and…