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

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

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

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

Two mini-band model for self-sustained oscillations of the current through resonant tunneling semiconductor superlattices

A two miniband model for electron transport in semiconductor superlattices that includes scattering and interminiband tunnelling is proposed. The model is formulated in terms of Wigner functions in a basis spanned by Pauli matrices, includes electron-electron scattering in the Hartree approximation and modified Bhatnagar-Gross-Krook collision tems. For strong applied fields, balance equations for the electric field and the miniband populations are derived using a Chapman-Enskog perturbation technique. These equations are then solved numerically for a dc voltage biased superlattice. Results include self-sustained current oscillations due to repeated nucleation of electric field pulses at the injecting contact region and their motion towards the collector. Numerical reconstruction of the Wigner functions shows that the miniband with higher energy is empty during most of the oscillation period: it becomes populated only when the local electric field (corresponding to the passing pulse) is sufficiently large to trigger resonant tunneling.Comment: 26 pages, 3 figures, to appear in Phys. Rev.

A pertubative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates

Recent experimental advances in scanning tunneling microscopy make the measurement of the conductance spectra of isolated and magnetically coupled atoms on nonmagnetic substrates possible. Notably these spectra are characterized by a competition between the Kondo effect and spin-flip inelastic electron tunneling. In particular they include Kondo resonances and a logarithmic enhancement of the conductance at voltages corresponding to magnetic excitations, two features that cannot be captured by second order perturbation theory in the electron-spin coupling. We have now derived a third order analytic expression for the electron-spin self-energy, which can be readily used in combination with the non-equilibrium Green's function scheme for electron transport at finite bias. We demonstrate that our method is capable of quantitative description the competition between Kondo resonances and spin-flip inelastic electron tunneling at a computational cost significantly lower than that of other approaches. The examples of Co and Fe on CuN are discussed in detail