Parasitic pumping currents in an interacting quantum dot

We analyze the charge and spin pumping in an interacting dot within the almost adiabatic limit. By using a non-equilibrium Green's function technique within the time-dependent slave boson approximation, we analyze the pumped current in terms of the dynamical constraints in the infinite-U regime. The results show the presence of parasitic pumping currents due to the additional phases of the constraints. The behavior of the pumped current through the quantum dot is illustrated in the spin-insensitive and in the spin-sensitive case relevant for spintronics applications

Spin Current and Shot Noise in Single-Molecule Quantum Dots with a Phonon Mode

In this paper we investigate the spin-current and its shot-noise spectrum in a single-molecule quantum dot coupled with a local phonon mode. We pay special attention on the effect of phonon on the quantum transport property. The spin-polarization dependent current is generated by a rotating magnetic filed applied in the quantum dot. Our results show the remarkable influence of phonon mode on the zero-frequency shot noise. The electron-phonon interaction leads to sideband peaks which are located exactly on the integer number of the phonon frequency and moreover the peak-height is sensitive to the electron-phonon coupling.Comment: 17 pages,5 figure

Thermal expansion in carbon nanotubes and graphene: nonequilibrium Green's function approach

The nonequilibrium Green's function method is applied to investigate the coefficient of thermal expansion (CTE) in single-walled carbon nanotubes (SWCNT) and graphene. It is found that atoms deviate about 1% from equilibrium positions at T=0 K, resulting from the interplay between quantum zero-point motion and nonlinear interaction. The CTE in SWCNT of different sizes is studied and analyzed in terms of the competition between various vibration modes. As a result of this competition, the axial CTE is positive in the whole temperature range, while the radial CTE is negative at low temperatures. In graphene, the CTE is very sensitive to the substrate. Without substrate, CTE has large negative region at low temperature and very small value at high temperature limit, and the value of CTE at T=300 K is $-6\times 10^{-6}$ K$^{-1}$ which is very close to recent experimental result, $-7\times 10^{-6}$ K$^{-1}$ (Nat. Nanotechnol. \textbf{10}, 1038 (2009)). A very weak substrate interaction (about 0.06% of the in-plane interaction) can largely reduce the negative CTE region and greatly enhance the value of CTE. If the substrate interaction is strong enough, the CTE will be positive in whole temperature range and the saturate value at high temperature reaches $2.0\times 10^{-5}$ K$^{-1}$.Comment: final version, to appear in PR

Charge dynamics effects in conductance through a large semi-open quantum dot

Fano lineshapes in resonant transmission in a quantum dot imply interference between localized and extended states. The influence of the charge accumulated at the localized levels, which screens the external gate voltage acting on the conduction channel is investigated. The modified Fano q parameter and the resonant conduction is derived starting from a microscopic Hamiltonian. The latest experiments on "charge sensing" and ``Coulomb modified Fano sensing `` compare well with the results of the present model.Comment: 5 pages, 4 figures, RevTex styl

Density functional electronic spectrum of the CuO−6−10Cu O_{-6}^{-10} cluster and possible local Jahn-Teller distorsions in the La-Ba-Cu-O superconductor

We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. We performed the calculation and correspondingly group theory classification of the electronic ground state of the CuO${_{6}}^{-10}$ elongated octahedra cluster, immersed in a background simulating the superconductor. Part of the motivation to do this study is that the origin of the apical deformation of the CuO${_{6}}^{-10}$ cluster is not due to a pure JT effect, having therefore a non {\it a priori} condition to remove the degeneracy of the electronic ground state of the parent regular octahedron. We present a comparative analysis of the symmetry classified electron spectrum with previously reported results using unrestricted Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a non degenerate electronic ground state, not having therefore the necessary condition for a pure JT effect. However, the appearance of a degenerate E$_{g}$ state near to the highest occupied molecular orbital in the DFT calculation, suggests the possibility for a PJT effect responsible for a local distortion of the oxidized CuO$_{6}^{-9}$ cluster.Comment: 12 pages, 3 figures, submitted to International Journal of Modern Physics B (IJMPB

Generalized gradient expansions in quantum transport equations

Gradient expansions in quantum transport equations of a Kadanoff-Baym form have been reexamined. We have realized that in a consistent approach the expansion should be performed also inside of the self-energy in the scattering integrals of these equations. In the first perturbation order this internal expansion gives new correction terms to the generalized Boltzman equation. These correction terms are found here for several typical systems. Possible corrections to the theory of a linear response to weak electric fields are also discussed.Comment: 20 pages, latex, to appear in Journal of Statistical Physics, March (1997

Scanning Tunneling Microscope Operating as a Spin-diode

We theoretically investigate spin-polarized transport in a system composed of a ferromagnetic Scanning Tunneling Microscope (STM) tip coupled to an adsorbed atom (adatom) on a host surface. Electrons can tunnel directly from the tip to the surface or via the adatom. Since the tip is ferromagnetic and the host surface (metal or semiconductor) is non-magnetic we obtain a spin-diode effect when the adatom is in the regime of single occupancy. This effect leads to an unpolarized current for direct bias (V > 0) and polarized current for reverse (V < 0) bias voltages, if the tip is nearby the adatom. Within the nonequilibrium Keldysh technique we analyze the interplay between the lateral displacement of the tip and the intra adatom Coulomb interaction on the spindiode effect. As the tip moves away from the adatom the spin-diode effect vanishes and the currents become polarized for both V > 0 and V < 0. We also find an imbalance between the up and down spin populations in the adatom, which can be tuned by the tip position and the bias. Finally, due to the presence of the adsorbate on the surface, we observe spin-resolved Friedel oscillations in the current, which reflects the oscillations in the calculated LDOS of the subsystem surface+adatom.Comment: 11 pages, 4 figures. Submitte

Transport in molecular states language: Generalized quantum master equation approach

A simple scheme capable of treating transport in molecular junctions in the language of many-body states is presented. An ansatz in Liouville space similar to generalized Kadanoff-Baym approximation is introduced in order to reduce exact equation-of-motion for Hubbard operator to quantum master equation (QME)-like expression. A dressing with effective Liouville space propagation similar to standard diagrammatic dressing approach is proposed. The scheme is compared to standard QME approach, and its applicability to transport calculations is discussed within numerical examples.Comment: 10 pages, 3 figure

Delocalization and conductance quantization in one-dimensional systems

We investigate the delocalization and conductance quantization in finite one-dimensional chains with only off-diagonal disorder coupled to leads. It is shown that the appearence of delocalized states at the middle of the band under correlated disorder is strongly dependent upon the even-odd parity of the number of sites in the system. In samples with inversion symmetry the conductance equals $2e^{2}/h$ for odd samples, and is smaller for even parity. This result suggests that this even-odd behaviour found previously in the presence of electron correlations may be unrelated to charging effects in the sample.Comment: submitted to PR

Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels, and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering-diffraction experiments. The backscattering barrier is found selective for choice of exchange-functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.Comment: 15 pages, 9 figure