Related papers: Molecular conductors with two-chain orbitals
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
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 molecular conductors [M(tmdt)$_2$] (M=Ni, Pt) consisting of single molecular species are investigated with $^{13}$C NMR and $^1$H NMR. The temperature dependences of $^{13}$C NMR shift and relaxation rate provide microscopic evidences…
The dynamics of charge carriers close to the Mott transition is explored theoretically and experimentally in the quasi two-dimensional organic charge-transfer salt $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Br$_x$Cl$_{1-x}$, with varying Br…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…
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…
Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the kappa-(BEDT-TTF)2X family of organic charge transfer (CT) salts yields a complex phase diagram with magnetic,…
We review the role of strong electronic correlations in quasi--two-dimensional organic charge transfer salts such as (BEDT-TTF)$_2X$, (BETS)$_2Y$ and $\beta'$-[Pd(dmit)$_2$]$_2Z$. We begin by defining minimal models for these materials. It…
We investigated transport, magnetotransport, and broadband optical properties of the half-Heusler compound YbPtBi. Hall measurements evidence two types of charge carriers: highly mobile electrons with a temperature-dependent concentration…
The families of organic charge-transfer salts $\kappa$-(BEDT-TTF)$_2X$ and $\kappa$-(BETS)$_2X$ have proven to serve as a powerful playground for the investigation of the physics of frustrated Mott insulators. These materials have been…
We present a theoretical study of electron transport through a molecule connected to two metallic nanocontacts. The system investigated is 1,4 benzene-dithiolate (BDT) chemically bonded to two Au contacts. The surface chemistry is modeled…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
We present a theoretical approach which allows to determine the number and orbital character of the conducting channels in metallic atomic contacts. We show how the conducting channels arise from the atomic orbitals having a significant…
We analyze the two-orbital Hubbard model by means of the Composite Operator Method with the aim at studying the phenomenon of orbital selective Mott transition (OSMT). The model contains an interorbital interaction $U'$, in addition to the…
Unconventional superconductivity often emerges at the border of long-range magnetic orders. Understanding the low-energy charge dynamics may provide crucial information on the formation of superconductivity. Here we report the…
Organic charge transfer salts based on the molecule Pd(dmit)2 display strong electronic correlations and geometrical frustration, leading to spin liquid, valence bond solid, and superconducting states, amongst other interesting phases. The…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…