Related papers: Molecular conductors with two-chain orbitals
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
In the field of interacting electron systems the Mott metal-to-insulator (MI) transition represents one of the pivotal issues. The role played by lattice degrees of freedom for the Mott MI transition and the Mott criticality in a variety of…
There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
Recent investigations of the magnetic properties and the discovery of superconductivity in quasi-one-dimensional triangular lattice organic charge-transfer solids have indicated the severe limitations of the effective 1/2-filled band…
A simple two-band model with interband scattering of intraband pairs is applied to MgB$_2$ superconductivity. An adjustable parameters set is chosen. The calculated $T_c$ vs doping, isotope exponent and the heat capacity jump are in…
We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…
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…
We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these…
Using one- and two-dimensional NMR spectroscopy applied to $^{13}$C spin-labeled (TMTTF)$_2$AsF$_6$ and (TMTTF)$_2$PF$_6$, we demonstrate the existence of an intermediate charge-ordered phase in the TMTTF family of charge-transfer salts. At…
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…
In the situation of two electro-statically coupled conductors a current in one conductor may induce a current in the other one. We will study this phenomenon, called Coulomb drag, in the Hubbard chain where the two ``conductors'' are given…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
We have investigated the half-filling two-orbital Hubbard model on a triangular lattice by means of the dynamical mean-field theory (DMFT). The densities of states and optical conductivity clearly show the occurence of metal-insulating…
We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…
In this work we study the two-orbital Hubbard model on a square lattice in the presence of hybridization between nearest-neighbor orbitals and a crystal-field splitting. We use a highly reliable numerical technique based on the density…
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML) based Hamiltonian to simulate the charge transport in…
We present first principles calculations for the conductance of a hydrogen molecule bridging a pair of Pt electrodes. The transmission function has a wide plateau with T~1 which extends across the Fermi level and indicates the existence of…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…