Spin Hall effect in infinitely large and finite-size diffusive Rashba two-dimensional electron systems: A helicity-basis nonequilibrium Green's function approach

A nonequilibrium Green's function approach is employed to investigate the spin-Hall effect in diffusive two-dimensional electron systems with Rashba spin-orbit interaction. Considering a long-range electron-impurity scattering potential in the self-consistent Born approximation, we find that the spin-Hall effect arises from two distinct interband polarizations in helicity basis: a disorder-unrelated polarization directly induced by the electric field and a polarization mediated by electron-impurity scattering. The disorder-unrelated polarization is associated with all electron states below the Fermi surface and produces the original intrinsic spin-Hall current, while the disorder-mediated polarization emerges with contribution from the electron states near the Fermi surface and gives rise to an additional contribution to the spin-Hall current. Within the diffusive regime, the total spin-Hall conductivity vanishes in {\it infinitely large} samples, independently of temperature, of the spin-orbit coupling constant, of the impurity density, and of the specific form of the electron-impurity scattering potential. However, in a {\it finite-size} Rashba two-dimensional semiconductor, the spin-Hall conductivity no longer always vanishes. Depending on the sample size in the micrometer range, it can be positive, zero or negative with a maximum absolute value reaching as large as $e/8\pi$ order of magnitude at low temperatures. As the sample size increases, the total spin-Hall conductivity oscillates with a decreasing amplitude. We also discuss the temperature dependence of the spin-Hall conductivity for different sample sizes.Comment: 9 pages, 3 figures, extended version of cond-mat/041162

Coupled electron and phonon transport in one-dimensional atomic junctions

Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This model enables us to study the electronic and phononic transport on an equal footing. We derive the electrical and energy currents of the coupled electron-phonon system and the energy exchange between them. As an application, we study the heat dissipation in current carrying atomic junctions within the self-consistent Born approximation, which guarantees energy current conservation. We find that the inclusion of phonon transport is important in determining the heat dissipation and temperature change of the atomic junctions.Comment: 10 pages, 7 figure

Efficient implementation of the nonequilibrium Green function method for electronic transport calculations

An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system connected with two leads under a finite bias voltage. In the implementation, accurate and efficient methods are developed especially for evaluation of the density matrix and treatment of boundaries between the scattering region and the leads. Equilibrium and nonequilibrium contributions in the density matrix are evaluated with very high precision by a contour integration with a continued fraction representation of the Fermi-Dirac function and by a simple quadratureon the real axis with a small imaginary part, respectively. The Hartree potential is computed efficiently by a combination of the two dimensional fast Fourier transform (FFT) and a finite difference method, and the charge density near the boundaries is constructed with a careful treatment to avoid the spurious scattering at the boundaries. The efficiency of the implementation is demonstrated by rapid convergence properties of the density matrix. In addition, as an illustration, our method is applied for zigzag graphene nanoribbons, a Fe/MgO/Fe tunneling junction, and a LaMnO$_3/$SrMnO$_3$ superlattice, demonstrating its applicability to a wide variety of systems.Comment: 20 pages, 11 figure

Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nano-electronic devices

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The key ingredients of this paper include: (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e. the device); and (iii) the construction of Kohn-Sham master equation for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOM) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along the propagation of the Kohn-Sham master equation and the EOM of the auxiliary functions.Comment: 9 pages, no figure

Inelastic resonant tunneling through single molecules and quantum dots: spectrum modification due to nonequilibrium effects

Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the nonequilibrium Green function method we show that due to a nonequilibrium distribution function of electrons in the mesoscopic region, the inelastic scattering rate and spectral function of the dot become functions of the voltage and have to be calculated self-consistently.Comment: 4 pages, 3 figure

Causal vs. Noncausal Description of Nonlinear Wave Mixing; Resolving the Damping-Sign Controversy

Frequency-domain nonlinear wave mixing processes may be described either using response functions whereby the signal is generated after all interactions with the incoming fields, or in terms of scattering amplitudes where all fields are treated symetrically with no specific time ordering. Closed Green's function expressions derived for the two types of signals have different analytical properties. The recent controversy regarding the sign of radiative damping in the linear (Kramers Heisenberg) formula is put in a broader context

Inelastic scattering and heating in a molecular spin pump

We consider a model for a spin field-effect molecular transistor, where a directed pure spin current is controlled by an external electric field. Inelastic scattering effects of such molecular device are discussed within a framework of full counting statistics for a multi-level molecular system. We propose that the heating of the molecular junction can be controlled by external electric and magnetic fields. Characteristic features of the model are demonstrated by numerical calculations.Comment: 9 pages, 5 figure

Excitonic Dynamical Franz-Keldysh Effect

The Dynamical Franz-Keldysh Effect is exposed by exploring near-bandgap absorption in the presence of intense THz electric fields. It bridges the gap between the DC Franz- Keldysh effect and multi-photon absorption and competes with the THz AC Stark Effect in shifting the energy of the excitonic resonance. A theoretical model which includes the strong THz field non-perturbatively via a non-equilibrium Green Functions technique is able to describe the Dynamical Franz-Keldysh Effect in the presence of excitonic absorption.Comment: 4 pages in revtex with 5 figures included using epsf. Submitted to Physical Review Letter

Ab initio GW electron-electron interaction effects in Quantum Transport

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic-structure into a non-equilibrium Green's function theory framework. We use an equilibrium non-selfconsistent $G^0W^0$ self-energy considering both full non-hermiticity and dynamical effects. The method is applied to a real system, a gold mono-atomic chain. With respect to DFT results, the conductance profile is modified and reduced by to the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristic appear to be in agreement with experimental results.Comment: 5 pages, 4 figures, refused by PR

Phonon Hall Effect in Four-Terminal Junctions

Using an exact nonequilibrium Green's function formulism, the phonon Hall effect for paramagnetic dielectrics is studied in a four-terminal device setting. The temperature difference in the transverse direction of the heat current is calculated for two-dimensional models with the magnetic field perpendicular to the plane. We find a surprising result that the square lattice does not have the phonon Hall effect while a honeycomb lattice has. This can be explained by symmetry. The temperature difference changes sign if the magnetic field is sufficiently large.Comment: 4 pages, 5 figure