Related papers: Molecular conductors with two-chain orbitals
We present ab initio two-dimensional extended Hubbard-type multiband models for EtMe_3Sb[Pd(dmit)_2]_2 and \kappa-(BEDT-TTF)_2Cu(NCS)_2, after a downfolding scheme based on the constrained random phase approximation (cRPA) and…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
In this work, we use three different numerical techniques to study the charge transport properties of a system in the two-level SU(2) (2LSU2) regime, obtained from an SU(4) model Hamiltonian by introducing orbital mixing of the degenerate…
The charge transport of electron doped Mott insulators on a triangular lattice is investigated within the t-J model based on the partial charge-spin separation fermion-spin theory. The conductivity spectrum shows a low-energy peak and the…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…
Using first-principles density-functional theory calculations, we obtain the non-coplanar nodal loop for a single-component molecular conductor [Pd(dddt)$_2$] consisting of HOMO and LUMO with different parity. Focusing on two typical Dirac…
We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in the one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical…
It is shown that recent experimental data on electronic transport through Pt nanocontacts in the presence of hydrogen admit an explanation in terms of topological and electron-electron correlation grounds. A model Hamiltonian, which…
A system of two interacting cobalt atoms, at varying distances, was studied in a recent scanning tunneling microscope experiment by Bork et. al.[Nature Phys. 7, 901 (2011)]. We propose a microscopic model that explains, for all…
Spin and charge fluctuations at vicinity of metal-to-Mott insulator transitions are studied in an organic solid with molecular dimers. The extended Hubbard model taking account of the internal electronic degree of freedom in a molecular…
Perturbation theory with respect to the kinetic energy of the heavy component of a two-component quantum system is introduced. An effective Hamiltonian that is accurate to second order in the inverse heavy mass is derived. It contains a new…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We investigate DC transport in a top-down construction of thermal QGP-like theories using a holographic M-theoretic background, incorporating quartic curvature corrections. The DC and Hall conductivities are computed from the…
We extend to charge and bond operators the transformation that maps the ionic Hubbard model at half filling onto an effective spin Hamiltonian. Using these operators we calculate the amplitude of the charge density wave in different…
The transport of charge and spin at finite energies is studied for the Hubbard chain in a magnetic field by means of the pseudoparticle perturbation theory. In the general case, this involves the solution of an infinite set of Bethe-ansatz…
We present a microscopic description of molecular magnets by the multi-orbital Hubbard model, which includes the correlated hopping term, i.e. the dependence of electron hopping amplitude between orbitals on the degree of their occupancy.…
The theory of thermodynamic properties of two-band superconductor with reduced density charge carriers is developed on the base of phonon superconducting mechanism with strong electron-phonon interaction. This theory is adapted to describe…
A method for high-fidelity coherent adiabatic transport in a zig-zag tight-binding chain, based on application of two external periodic driving fields, is theoretically proposed. The method turns out to be robust against imperfections and…
The present work studies the quasi one-dimensional $Ni(dmit)_2$-based compounds within a correlated model. More specifically, we focus our attention on the composed influence of the electronic dimerization-factor and the repulsion, on the…
The anisotropic two-orbital Hubbard model is investigated at low temperatures using high-precision quantum Monte Carlo (QMC) simulations within dynamical mean-field theory (DMFT). We demonstrate that two distinct orbital-selective Mott…