Tight-binding simulation of current-carrying nanostructures

The tight-binding (TB) approach to the modelling of electrical conduction in small structures is introduced. Different equivalent forms of the TB expression for the electrical current in a nanoscale junction are derived. The use of the formalism to calculate the current density and local potential is illustrated by model examples. A first-principles time-dependent TB formalism for calculating current-induced forces and the dynamical response of atoms is presented. An earlier expression for current-induced forces under steady-state conditions is generalized beyond local charge neutrality and beyond orthogonal TB. Future directions in the modelling of power dissipation and local heating in nanoscale conductors are discussed.

Low-frequency electrical response to microbial induced sulfide precipitation

We investigated the sensitivity of low-frequency electrical measurements to microbe-induced metal sulfide precipitation. Three identical sand-packed monitoring columns were used; a geochemical column, an electrical column and a control column. In the first experiment, continuous upward flow of nutrients and metals in solution was established in each column. Cells of Desulfovibrio vulgaris (D. vulgaris) were injected into the center of the geochemical and electrical columns. Geochemical sampling and post-experiment destructive analysis showed that microbial induced sulfate reduction led to metal precipitation on bacteria cells, forming motile biominerals. Precipitation initially occurred in the injection zone, followed by chemotactic migration of D. vulgaris and ultimate accumulation around the nutrient source at the column base. Results from this experiment conducted with metals show (1) polarization anomalies, up to 14 mrad, develop at the bacteria injection and final accumulation areas, (2) the onset of polarization increase occurs concurrently with the onset of lactate consumption, (3) polarization profiles are similar to calculated profiles of the rate of lactate consumption, and (4) temporal changes in polarization and conduction correlate with a geometrical rearrangement of metal-coated bacterial cells. In a second experiment, the same biogeochemical conditions were established except that no metals were added to the flow solution. Polarization anomalies were absent when the experiment was replicated without metals in solution. We therefore attribute the polarization increase observed in the first experiment to a metal-fluid interfacial mechanism that develops as metal sulfides precipitate onto microbial cells and form biominerals. Temporal changes in polarization and conductivity reflect changes in (1) the amount of metal-fluid interfacial area, and (2) the amount of electronic conduction resulting from microbial growth, chemotactic movement and final coagulation. This polarization is correlated with the rate of microbial activity inferred from the lactate concentration gradient, probably via a common total metal surface area effect.

Even order harmonic Series-L/Parallel-Tuned Class-E frequency multiplier

In this brief, we propose a new Class-E frequency multiplier based on the recently introduced Series-L/Parallel-Tuned Class-E amplifier. The proposed circuit produces even-order output harmonics. Unlike previously reported solutions the proposed circuit can operate under 50% duty ratio which minimizes the conduction losses. The circuit also offers the possibility for increased maximum operating frequency, reduced peak switch voltage, higher load resistance and inherent bond wire absorption; all potentially useful in monolithic microwave integrated circuit implementations. In addition, the circuit topology suggested large transistors with high output capacitances can be deployed. Theoretical design equations are given and the predictions made using these are shown to agree with harmonic balance circuit simulation results.

Physical modelling of millimetre wave signal reflection from forward biased PIN diodes

This paper examines the DC power requirements of PIN diodes which, with suitable applied DC bias, have the potential to reflect or to permit transmission of millimetre wave energy through them by the process of inducing a semiconductor plasma layer in the i-region. The study is conducted using device level simulation of SOI and bulk PIN diodes and reflection modelling based on the Drude conduction model. We examined five diode lengths (60–140 µm) and seven diode thicknesses (4–100 µm). Simulation output for the diodes of varying thicknesses was subsequently used in reflection modelling to assess their performance for 100 GHz operation. It is shown that substantially high DC input power is required in order to induce near total reflection in SOI PIN diodes at 100 GHz. Thinner devices consume less DC power, but reflect less incident radiation for given input power. SOI diodes are shown to have improved carrier confinement compared with bulk diodes.

RCS CONTROL USING CASCADED CIRCULARLY POLARIZED FREQUENCY SELECTIVE SURFACES AND AN AMC STRUCTURE AS A SWITCHABLE TWIST POLARIZER

This article presents a cascaded arrangement comprising a double-layer frequency selective surface circularly polarizing (CPFSS) and a second screen that can be switched between artificial magnetic conduction (AMC) or perfect electric conducting. (PEC) states. The CPFSS consists of two stacked aluminium sheets patterned with periodic split ring structures While the AMC is a PCB sheet patterned with metallic squares interconnected by links By either open or short circuiting these links it is shown that the cascade of screens can be made to twist, or not to twist, an incident 45 degrees linearly polirized signal through 90 degrees upon reflection from the assembly The system was designed and optimized using CST software and predictions were validated experimentally and measured monostatic reflection loss results (C) 2010 Wiley Periodicals, Inc Microwave Opt Technol Lett 52 577-580, 2010. Published online in Wiley InterScience (www.interscience.wiley.com) DOI 10.1002/mop.24979

Electroconvection in a homeotropic bent-rod nematic liquid crystal beyond the dielectric inversion frequency

We characterize the structural transitions in an initially homeotropic bent-rod nematic liquid crystal excited by ac fields of frequency f well above the dielectric inversion point f(i). From the measured principal dielectric constants and electrical conductivities of the compound, the Carr-Helfrich conduction regime is anticipated to extend into the sub-megahertz region. Periodic patterned states occur through secondary bifurcations from the Freedericksz distorted state. An anchoring transition between the bend Freedericksz (1317) and degenerate planar (DP) states is detected. The BF state is metastable well above the Freedericksz threshold and gives way to the DP state, which persists in the field-off condition for several hours. Numerous +1 and -1 umbilics form at the onset of BF distortion, the former being largely of the chiral type. They survive in the DP configuration as linear defects, nonsingular in the core. In the BF regime, not far from fi, periodic Williams-like domains form around the umbilics; they drift along the director easy axis right from their onset. With increasing f, the wave vector of the periodic domains switches from parallel to normal disposition with respect to the c vector. Well above fi, a broadband instability is found.

Decay of Cystalline Order and Equilibration during the Solid-to-Plasma Transition Induced by 20-fs Microfocused 92-eV Free-Electron-Laser Pulses

We have studied a solid-to-plasma transition by irradiating Al foils with the FLASH free electron laser at intensities up to 10(16) W/cm(2). Intense XUV self-emission shows spectral features that are consistent with emission from regions of high density, which go beyond single inner-shell photoionization of solids. Characteristic features of intrashell transitions allowed us to identify Auger heating of the electrons in the conduction band occurring immediately after the absorption of the XUV laser energy as the dominant mechanism. A simple model of a multicharge state inverse Auger effect is proposed to explain the target emission when the conduction band at solid density becomes more atomiclike as energy is transferred from the electrons to the ions. This allows one to determine, independent of plasma simulations, the electron temperature and density just after the decay of crystalline order and to characterize the early time evolution.

Measurement of single mode imprint in laser ablative drive of a thin Al foil by extreme ultraviolet laser radiography

The temporal development of laser driven single mode perturbations in thin A1 foils has been measured using extreme ultraviolet (XUV) laser radiography. 15, 30, 70 and 90 mu m single modes were imprinted on 2 mu m thick A1 foils with an optical driver laser at 527 nm for intensities in the range 5 x 10(12) to 1.5 x 10(13) W cm(-2). The magnitude of the imprinted perturbation at the time of shock break out was determined by fitting to the data estimated curves of growth of the Rayleigh-Taylor instability after shock break out. The efficiency of imprinting is independent of perturbation wavelength in the parameter range of this experiment, suggesting little influence of thermal conduction smoothing. The results are of interest for directly driven inertially confined fusion. (C) 1998 American Institute of Physics.

Transport Properties Investigation of Aqueous Protic Ionic Liquid Solutions through Conductivity, Viscosity, and NMR Self-Diffusion Measurements

We present a study on the transport properties through conductivity (s), viscosity (?), and self-diffusion coefficient (D) measurements of two pure protic ionic liquids—pyrrolidinium hydrogen sulfate, [Pyrr][HSO4], and pyrrolidinium trifluoroacetate, [Pyrr][CF3COO]—and their mixtures with water over the whole composition range at 298.15 K and atmospheric pressure. Based on these experimental results, transport mobilities of ions have been then investigated in each case through the Stokes–Einstein equation. From this, the proton conduction in these PILs follows a combination of Grotthuss and vehicle-type mechanisms, which depends also on the water composition in solution. In each case, the displacement of the NMR peak attributed to the labile proton on the pyrrolidinium cation with the PILs concentration in aqueous solution indicates that this proton is located between the cation and the anion for a water weight fraction lower than 8%. In other words, for such compositions, it appears that this labile proton is not solvated by water molecules. However, for higher water content, the labile protons are in solution as H3O+. This water weight fraction appears to be the solvation limit of the H+ ions by water molecules in these two PILs solutions. However, [Pyrr][HSO4] and [Pyrr][CF3COO] PILs present opposed comportment in aqueous solution. In the case of [Pyrr][CF3COO], ?, s, D, and the attractive potential, Epot, between ions indicate clearly that the diffusion of each ion is similar. In other words, these ions are tightly bound together as ion pairs, reflecting in fact the importance of the hydrophobicity of the trifluoroacetate anion, whereas, in the case of the [Pyrr][HSO4], the strong H-bond between the HSO4– anion and water promotes a drastic change in the viscosity of the aqueous solution, as well as on the conductivity which is up to 187 mS·cm–1 for water weight fraction close to 60% at 298 K.

Experimental and Numerical Evaluation of Thermal Performance of Steered Fibre Composite Laminates

For Variable Stiffness (VS) composites with steered curvilinear tow paths, the fiber orientation angle varies continuously throughout the laminate, and is not required to be straight, parallel and uniform within each ply as in conventional composite laminates. Hence, the thermal properties (conduction), as well as the structural stiffness and strength, vary as functions of location in the laminate, and the associated composite structure is often called a “variable stiffness” composite structure. The steered fibers lead not only to the alteration of mechanical load paths, but also to the alteration of thermal paths that may
result in favorable temperature distributions within the laminate and improve the laminate performance. Evaluation of VS laminate performance under thermal loading is the focus of this chapter. Thermal performance evaluations require experimental and numerical analysis of VS laminates under different processing and loading conditions. One of the advantages of using composite materials in many applications is the tailoring capability of the laminate,
not only during the design phase but also for manufacturing. Heat transfer through variable conduction and chemical reaction (degree of cure) occurring during manufacturing (curing) plays an important role in the final thermal and mechanical performance, and shape of composite structures.

Interface mediated resistive switching in epitaxial NiO nanostructures

We report on the non-volatile resistive switching properties of epitaxial nickel oxide (NiO) nanostructures, 10-100 nm wide and up to 30 nm high grown on (001)-Nb:SrTiO3 substrates. Conducting-atomic force microscopy on individual nano-islands confirms prominent bipolar switching with a maximum ON/OFF ratio of similar to 10(3) at a read voltage of similar to+0.4V. This ratio is found to decrease with increasing height of the nanostructure. Linear fittings of I-V loops reveal that low and high resistance states follow Ohmic-conduction and Schottky-emission mechanism, respectively. The switching behavior (dependence on height) is attributed to the modulation of the carrier density at the nanostructure-substrate interface due to the applied electric field.

A theoretical study of the effects of lithium intercalation on the electronic structure of TiS

The band structure of the intercalation complex of LiTiS has been computed using a semi-empirical tight-binding method and this is compared with the results of a revised TiS calculation. The results obtained confirm that changes in the basic electrical characteristics of TiS, which occur when it is intercalated with lithium, can be attributed to a rigid-band filling of its lowest unoccupied electron states as has previously been proposed. However, they also suggest that intercalation can act to alter the nature and the dispersion of some of the energy bands in the unintercalated crystal. The bands which are most affected by the process are those which derive from orbitals which have the same symmetry as the lithium 2s orbital, namely, the titanium 4s conduction level and the tightly bound sulphur 3s levels.

Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si

Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the crystal structure. Based on these bulk calculations as well as those for bulk Si, the effect of quasiparticle corrections is also investigated for the band offsets at the interface between these oxides and Si assuming that the lineup of the potential at the interface is reproduced correctly within density-functional theory. On the one hand, the valence-band offsets are practically unchanged with a correction of a few tenths of electron volts. On the other hand, conduction-band offsets are raised by 1.3-1.5 eV. When applied to existing calculations for the offsets at the density-functional-theory level, our quasiparticle corrections provide results in good agreement with the experiment.

Interstitial Nitrogen in Diamond – Optical and EPR Studies

Nitrogen is one of the most common impurities in diamond. On a substitutional site it acts as a deep donor, approximately 1.7 eV below the conduction band. Irradiation of nitrogen containing diamond and subsequent annealing creates the nitrogen vacancy centre, which has recently attracted much attention for quantum information processing application. Another possible product of irradiation and annealing of nitrogen containing diamond is interstitial nitrogen. Presumably, a mobile carbon interstitial migrates to a substitutional nitrogen to produce an interstitial nitrogen complex which may or may not be mobile. The configuration(s) of interstitial nitrogen related defects (e.g. bond centred, [001]-split) are not known. An infra-red (IR) absorption peak at 1450 cm-1 labelled H1a has been associated with an nitrogen interstitial complex. [1] Theoretical modelling suggested that this IR local mode is due to a bond centred nitrogen interstitial [2]. However, more recent modelling [3] suggests that this defect is mobile at temperatures were H1a is stable and instead assign H1a to two nitrogen atoms occupying a single lattice site in a [001]-split configuration. To date no electron paramagnetic resonance (EPR) spectra have been conclusively associated with an interstitial nitrogen defect.

In this study we present data from new EPR and optical absorption studies in combination with uniaxial stress of nitrogen interstitial related defects in electron irradiated and annealed nitrogen doped diamond. These measurements yield symmetry information about the defects allowing us to determine which of the proposed models are possible. EPR spectra of nitrogen interstitial related defects in samples isotopically enriched with 15N are reported and we show that these explain the lack of previous EPR data for these defects. Correlations between the IR absorbance and the integrated intensity of the new EPR defects are studied for varying irradiation doses and annealing temperatures.

The Source of 3 Minute Magnetoacoustic Oscillations in Coronal Fans

We use images of high spatial, spectral, and temporal resolution, obtained using both ground- and space-based instrumentation, to investigate the coupling between wave phenomena observed at numerous heights in the solar atmosphere. Analysis of 4170 Å continuum images reveals small-scale umbral intensity enhancements, with diameters ~0."6, lasting in excess of 30 minutes. Intensity oscillations of ˜3 minutes are observed to encompass these photospheric structures, with power at least three orders of magnitude higher than the surrounding umbra. Simultaneous chromospheric velocity and intensity time series reveal an 87?±8? out-of-phase behavior, implying the presence of standing modes created as a result of partial wave re?ection at the transition region boundary. We ?nd a maximum waveguide inclination angle of˜40? between photospheric and chromospheric heights, combined with a radial expansion factor of <76%. An average blueshifted Doppler velocity of ˜1.5 km s-1, in addition to a time lag between photospheric and chromospheric oscillatory phenomena, con?rms the presence of upwardly propagating slow-mode waves in the lower solar atmosphere. Propagating oscillations in EUV intensity are detected in simultaneous coronal fan structures, with a periodicity of 172±17 s and a propagation velocity of 45±7 km s-1. Numerical simulations reveal that the damping of the magnetoacoustic wave trains is dominated by thermal conduction. The coronal fans are seen to anchor into the photosphere in locations where large-amplitude umbral dot (UD) oscillations manifest. Derived kinetic temperature and emission measure time series display prominent outof-phase characteristics, and when combined with the previously established sub-sonic wave speeds, we conclude that the observed EUV waves are the coronal counterparts of the upwardly propagating magnetoacoustic slow modes detected in the lower solar atmosphere. Thus, for the ?rst time, we reveal how the propagation of 3 minute magnetoacoustic waves in solar coronal structures is a direct result of amplitude enhancements occurring in photospheric UDs.photospheric UDs.