Spontaneous spin polarization and electron localization in constrained geometries: The Wigner transition in nanowires

The Wigner transition in a jellium model of cylindrical nanowires has been investigated by density-functional computations using the local spin-density approximation. A wide range of background densities rho(b) has been explored from the nearly ideal metallic regime (r(s)=[3/4 pi rho(b)](1/3)=1) to the high correlation limit (r(s)=100). Computations have been performed using an unconstrained plane wave expansion for the Kohn-Sham orbitals and a large simulation cell with up to 480 electrons. The electron and spin distributions retain the cylindrical symmetry of the Hamiltonian at high density, while electron localization and spin polarization arise nearly simultaneously in low-density wires (r(s)similar to 30). At sufficiently low density (r(s)>= 40), the ground-state electron distribution is the superposition of well defined and nearly disjoint droplets, whose charge and spin densities integrate almost exactly to one electron and 1/2 mu(B), respectively. Droplets are arranged on radial shells and define a distorted lattice whose structure is intermediate between bcc and fcc. Dislocations and grain boundaries are apparent in the droplets' configuration found by our simulations. Our computations aim at modeling the behavior of experimental low-carried density systems made of lightly doped semiconductor nanostructures or conducting polymers.

The spectrum of the Liouville-von Neumann operator in the Hilbert-Schmidt space

The singular continuous spectrum of the Liouville operator of quantum statistical physics is, in general, properly included in the difference of the spectral values of the singular continuous spectrum of the associated Hamiltonian. The absolutely continuous spectrum of the Liouvillian may arise from a purely singular continuous Hamiltonian. We provide the correct formulas for the spectrum of the Liouville operator and show that the decaying states of the singular continuous subspace of the Hamiltonian do not necessarily contribute to the absolutely continuous subspace of the Liouvillian.

Bandwidth limitation of two-port fed and self-phased quadrifilar helix antennas

The bandwidth of a resonant quadrifilar helix antenna (QHA) is shown to be strongly dependent on the design of the feed network. In this paper, we compare the impedance and radiation-pattern performance of two QHAs driven by different feed arrangements. A qualitative explanation for the difference in the behaviour of the antenna is given by observing the amplitude and phase distribution of the current in the helices. (c) 2005 Wiley Periodicals, Inc.

Energy levels and radiative rates for transitions in Mg-like iron, cobalt and nickel

Energy levels and radiative rates for electric dipole (E1) transitions among the lowest 141 levels of the (IS2 2s(2) 2P(6)) 3l(2) , 3l3l', and 3l4l configurations of Fe XV, Co XVI, and Ni XVII are calculated through the CIV3 code using extensive configuration-interact ion (CI) wavefunctions. The important relativistic effects are included through the Breit-Pauli approximation. In order to keep the calculated energy splittings close to the experimental values, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. The energy levels, including their orderings, are in excellent agreement with the available experimental results for all three ions. However, experimental energies are only available for a few levels. Since mixing among some levels is found to be very strong, it becomes difficult to identify these uniquely. Additionally, some discrepancies with other theoretical work (particularly for Ni XVII) are very large. Therefore, in order to confirm the level ordering as well as to assess the accuracy of energy levels and radiative rates, we have performed two other independent calculations using the GRASP and FAC codes. These codes are fully relativistic, but the CI in the calculations is limited to the basic (minimum) configurations only. This enables us to assess the importance of including elaborate Cl for moderately charged ions. Additionally, we report results for electric quadrupole (E2), magnetic dipole (MI), and magnetic quadrupole (M2) transitions, and list lifetimes for all levels. Comparisons are made with other available experimental and theoretical results, and the accuracy of the present results is assessed. (c) 2007 Elsevier Inc. All rights reserved.

Phasic modulation of corticomotor excitability during passive movement of the upper limb: effects of movement frequency and muscle specificity

Modulations in the excitability of spinal reflex pathways during passive rhythmic movements of the lower limb have been demonstrated by a number of previous studies [4]. Less emphasis has been placed on the role of supraspinal pathways during passive movement, and on tasks involving the upper limb. In the present study, transcranial magnetic stimulation (TMS) was delivered to subjects while undergoing passive flexion-extension movements of the contralateral wrist. Motor evoked potentials (MEPs) of flexor carpi radialis (FCR) and abductor pollicus brevis (APB) muscles were recorded. Stimuli were delivered in eight phases of the movement cycle during three different frequencies of movement. Evidence of marked modulations in pathway excitability was found in the MEP amplitudes of the FCR muscle, with responses inhibited and facilitated from static values in the extension and flexion phases, respectively. The results indicated that at higher frequencies of movement there was greater modulation in pathway excitability. Paired-pulse TMS (sub-threshold conditioning) at short interstimulus intervals revealed modulations in the extent of inhibition in MEP amplitude at high movement frequencies. In the APE muscle, there was some evidence of phasic modulations of response amplitude, although the effects were less marked than those observed in FCR. It is speculated that these modulatory effects are mediated via Ia afferent pathways and arise as a consequence of the induced forearm muscle shortening and lengthening. Although the level at which this input influences the corticomotoneuronal pathway is difficult to discern, a contribution from cortical regions is suggested. (C) 2001 Published by Elsevier Science B.V.

General local and rectilinear vibrational coordinates consistent with Eckart's conditions

We present a general method to construct a set of local rectilinear vibrational coordinates for a nonlinear molecule whose reference structure does not necessarily correspond to a stationary point of the potential-energy surface. We show both analytically and with a numerical example that the vibrational coordinates satisfy Eckart's conditions. In addition, we find that the Watson Hamiltonian provides a fairly robust description even of highly excited vibrational states of triatomic molecules, except for a few states of large amplitude motion sampling the singular region of the Hamiltonian. These states can be identified through slow convergence.

Self-consistent geometry in the computation of the vibrational spectra of molecules

An exact and general approach to study molecular vibrations is provided by the Watson Hamiltonian. Within this framework, it is customary to omit the contribution of the terms with the vibrational angular momentum and the Watson term, especially for the study of large systems. We discover that this omission leads to results which depend on the choice of the reference structure. The self-consistent solution proposed here yields a geometry that coincides with the quantum averaged geometry of the Watson Hamiltonian and appears to be a promising way for the computation of the vibrational spectra of strongly anharmonic systems.

Single-Photon Excitation of Surface Plasmon Polaritons

We provide the quantum-mechanical description of the excitation of surface plasmon polaritons on metal surfaces by single photons. An attenuated-reflection setup is described for the quantum excitation process in which we find remarkably efficient photon-to-surface plasmon wave-packet transfer. Using a fully quantized treatment of the fields, we introduce the Hamiltonian for their interaction and study the quantum statistics during transfer with and without losses in the metal.