Relation between dispersion lines and conductance of telescoped armchair double-wall nanotubes analyzed using perturbation formulas and first-principles calculations

The Landauer's formula conductance of the telescoped armchair nanotubes is calculated with the Hamiltonian defined by first-principles calculations (SIESTA code). Herein, partially extracting the inner tube from the outer tube is called 'telescoping'. It shows a rapid oscillation superposed on a slow oscillation as a function of discrete overlap length $(L-1/2)a$ with an integer variable $L$ and the lattice constant $a$. Considering the interlayer Hamiltonian as a perturbation, we obtain the approximate formula of the amplitude of the slow oscillation as $|A|^2/(|A|^2+\varepsilon^2)$ where $A$ is the effective interlayer interaction and $\varepsilon$ is the band split without interlayer interaction. The approximate formula is related to the Thouless number of the dispersion lines.Comment: 9 figure

Scattering Theory for Quantum Hall Anyons in a Saddle Point Potential

We study the theory of scattering of two anyons in the presence of a quadratic saddle-point potential and a perpendicular magnetic field. The scattering problem decouples in the centre-of-mass and the relative coordinates. The scattering theory for the relative coordinate encodes the effects of anyon statistics in the two-particle scattering. This is fully characterized by two energy-dependent scattering phase shifts. We develop a method to solve this scattering problem numerically, using a generalized lowest Landau level approximation.Comment: 5 pages. Published version, with clarified presentatio

Finite Conductivity in Mesoscopic Hall Bars of Inverted InAs/GaSb Quantum Wells

We have studied experimentally the low temperature conductivity of mesoscopic size InAs/GaSb quantum well Hall bar devices in the inverted regime. Using a pair of electrostatic gates we were able to move the Fermi level into the electron-hole hybridization state, and observe a mini gap. Temperature dependence of the conductivity in the gap shows residual conductivity, which can be consistently explained by the contributions from the free as well as the hybridized carriers in the presence of impurity scattering, as proposed by Naveh and Laikhtman [Euro. Phys. Lett., 55, 545-551 (2001)]. Experimental implications for the stability of proposed helical edge states will be discussed.Comment: 5 pages, 4 figure

Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport

Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself and may be significant in metal-molecule-metal junctions due to the localized nature of the molecular orbitals. As a consequence, insulating molecules in weak contact with metallic electrodes erroneously form highly conducting junctions, a failure similar to the inability of local functionals of describing Mott-Hubbard insulators. Here we present a fully self-consistent and still computationally undemanding self-interaction correction scheme that overcomes these limitations. The method is implemented in the Green's function non-equilibrium transport code Smeagol and applied to the prototypical cases of benzene molecules sandwiched between gold electrodes. The self-interaction corrected Kohn-Sham highest occupied molecular orbital now reproduces closely the negative of the molecular ionization potential and is moved away from the gold Fermi energy. This leads to a drastic reduction of the low bias current in much better agreement with experiments.Comment: 4 pages, 5 figure

Conduction Mechanism in a Molecular Hydrogen Contact

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 a single, robust conductance channel with nearly perfect transmission. Through a detailed Wannier function analysis we show that the H2 bonding state is not involved in the transport and that the plateau forms due to strong hybridization between the H2 anti-bonding state and states on the adjacent Pt atoms. The Wannier functions furthermore allow us to derive a resonant-level model for the system with all parameters determined from the fully self-consistent Kohn-Sham Hamiltonian.Comment: 5 pages, 4 figure

A theoretical model for single molecule incoherent scanning tunneling spectroscopy

Single molecule scanning tunneling spectroscopy (STS), with dephasing due to elastic and inelastic scattering, is of some current interest. Motivated by this, we report an extended Huckel theory (EHT) based mean-field Non-equilibrium Green's function (NEGF) transport model with electron-phonon scattering treated within the self-consistent Born approximation (SCBA). Furthermore, a procedure based on EHT basis set modification is described. We use this model to study the effect of the temperature dependent dephasing, due to low lying modes in far-infrared range for which hw<<kT, on the resonant conduction through highest occupied molecular orbital (HOMO) level of a phenyl dithiol molecule sandwiched between two fcc-Au(111) contacts. Furthermore, we propose to include dephasing in room temperature molecular resonant conduction calculations.Comment: 12 pages, 5 figure

The effect of vacancy-induced magnetism on electronic transport in armchair carbon nanotubes

The influence of local magnetic moment formation around three kinds of vacancies on the electron conduction through metallic single-wall carbon nanotubes is studied by use of the Landauer formalism within the coherent regime. The method is based on the single-band tight-binding Hamiltonian, a surface Green's function calculation, and the mean-field Hubbard model. The numerical results show that the electronic transport is spin-polarized due to the localized magnetic moments and it is strongly dependent on the geometry of the vacancies. For all kinds of vacancies, by including the effects of local magnetic moments, the electron scattering increases with respect to the nonmagnetic vacancies case and hence, the current-voltage characteristic of the system changes. In addition, a high value for the electron-spin polarization can be obtained by applying a suitable gate voltage.Comment: 6 pages, 6 figure

Effect of dephasing on the current statistics of mesoscopic devices

We investigate the effects of dephasing on the current statistics of mesoscopic conductors with a recently developed statistical model, focusing in particular on mesoscopic cavities and Aharonov-Bohm rings. For such devices, we analyze the influence of an arbitrary degree of decoherence on the cumulants of the current. We recover known results for the limiting cases of fully coherent and totally incoherent transport and are able to obtain detailed information on the intermediate regime of partial coherence for a varying number of open channels. We show that dephasing affects the average current, shot noise, and higher order cumulants in a quantitatively and qualitatively similar way, and that consequently shot noise or higher order cumulants of the current do not provide information on decoherence additional or complementary to what can be already obtained from the average current.Comment: 4 pages, 4 figure

Electrical Conductance of Molecular Wires

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 for studying the conductance properties of MW systems. This relates the lead to lead current to the transmission probability for an electron to scatter through the molecule. Two different methods have been developed for the study of this scattering. One is based on a solution of the Lippmann-Schwinger equation and the other solves for the {\bf t} matrix using Schroedinger's equation. We use our methodology to study two problems of current interest. The first MW system consists of 1,4 benzene-dithiolate (BDT) bonded to two gold nanocontacts. Our calculations show that the conductance is sensitive to the chemical bonding between the molecule and the leads. The second system we study highlights the interesting phenomenon of antiresonances in MW. We derive an analytic formula predicting at what energies antiresonances should occur in the transmission spectra of MW. A numerical calculation for a MW consisting of filter molecules attached to an active molecule shows the existence of an antiresonance at the energy predicted by our formula.Comment: 14 pages, 5 figure