Related papers: Molecular conductors with two-chain orbitals
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
To understand how charge transport is affected by a background medium and vice versa we study a two-channel transport model which captures this interplay via a novel, effective fermion-boson coupling. By means of (dynamical) DMRG we prove…
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…
A two-state model Hamiltonian is proposed to model the coupling of twisting displacements to charge-transfer behavior in the ground and excited states of a general monomethine dye molecule. This coupling may be relevant to the molecular…
We apply the slave-boson approach of Kotliar and Ruckenstein to the two-band Hubbard model with an Ising like Hund's rule coupling and bands of different widths. On the mean-field level of this approach we investigate the Mott transition…
We consider the impact of orbital polarons in doped orbitally ordered systems on optical conductivity using the simplest generic model capturing the directional nature of either $t_{2g}$ (or $e_g$) orbital states in certain transition metal…
The nominal divide between $p$- and $d$-electron systems often obscures a deep underlying unity in condensed matter physics. This review elucidates the orbital homology between the $p$ and $t_{2g}$ orbital manifolds, establishing the…
We show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles…
Using the tight-binding method for the $\pi$-bands in MgB$_2$, the Hubbard on-site Coulomb interaction on two inequivalent boron $p_z$-orbitals is transformed into expressions in terms of $\pi$-band operators. For scattering processes…
Recent experimental advances in the cooling and manipulation of bialkali dimer molecules have enabled the production of gases of ultracold molecules that are not chemically reactive. It has been presumed in the literature that in the…
Motivated by recent experimental studies of hydrogen-bonded molecular conductors $\kappa$-$X_3$(Cat-EDT-TTF)$_2$ [$X$=H, D], interplays of protons and correlated electrons, and their effects on magnetic, dielectric, and optical properties,…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
We study the doping driven Mott metal-insulator transition (MIT) in the periodic Anderson model set in the Mott-Hubbard regime. A striking asymmetry for electron or hole driven transitions is found. The electron doped MIT at larger U is…
It has been suggested that the metal-insulator transitions in a number of spinel materials with partially-filled t_2g d-orbitals can be explained as orbitally-driven Peierls instabilities. Motivated by these suggestions, we examine…
We study orbital Mott transition in two dimensional pyrochlore lattice, using a two orbital Hubbard model with only inter-orbital electronic hopping. We use a real space Monte Carlo based approach to study the model at finite temperature,…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Menke et al. recently claimed that superconductivity (SC) in the $\kappa$-phase organic charge-transfer solids (CTS) can be understood within the two-dimensional half-filled anisotropic triangular-lattice Hubbard model. Experimentally,…
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 study a twisted Hubbard tube modeling the [CrAs] structure of quasi-one-dimensional superconductors A2Cr3As3 (A = K, Rb, Cs). The molecular-orbital bands emerging from the quasi-degenerate atomic orbitals are exactly solved. An effective…
Two-particle (2-p) excitations such as spin and charge excitations play a key role in high-Tc cuprate superconductors (HTSC). On the basis of a parameter-free theory, which extends the Variational Cluster Approach (a recently developed…