Phase structure and transitions in a poly(methyloctadecylsilane) oligomer

A poly(methyloctadecylsilane) oligomer was synthesized by a typical Wurtz coupling reaction. Upon cooling, three transitions were observed at temperatures of 39.9, 37.5 and 33.9 degreesC at a rate of 2.5 degreesC/min in differential scanning calorimetry (DSC). The first transition, with enthalpy change of 0.47 kT/mol and supercooling of 0.2 degreesC, was characteristic of the conformational change in the Si-Si backbone into an all-trans conformation, which was detected by temperature-dependent Fourier transform infrared (FT-FR) spectroscopy. The second and the third transitions with large supercooling were identified as the formation of two-dimensional hexagonal crystal packing and three-dimensional two-chain orthorhombic crystal packing, respectively. The crystal structure was determined by the combination of WAXD and transmission electron microscopy (TEM) experiments. (C) 2000 Elsevier Science Ltd. All rights reserved.

Conversion from electronic conducting phase to redox conducting phase of polypyrrole

Square-wave voltommetry is used to study the oxidation of polypyrrole doped with dodecylsulfate. The net current curve in this experiment shows why the oxidation current does not display the capacitive-like shape common in cyclic voltammetry. In cyclic voltammetry, the redox behavior of polypyrrole is attributed to the size of dodecylsulfate, irreversible incorporation and the complete consumption of dodecylsulfate. After the polypyrrole film was scanned in aqueous NaCl solution, square wave voltammetric measurements show different results, indicating the change of the polymer nature with regard to the charge transport. This is explained by anion replacement, exclusion and the change of the charge transport mechanism.

Effect Of Load Triaxiality On Polymorphic Transitions In Zinc Oxide

Molecular dynamics (MD) simulations and first-principles calculations are carried out to analyze the stability of both newly discovered and previously known phases of ZnO under loading of various triaxialities. The analysis focuses on a graphite-like phase (FIX) and a body-centered-tetragonal phase (BCT-4) that were observed recently in [0 1 (1) over bar 0]- and [0 0 0 1]-oriented nanowires respectively under uniaxial tensile loading as well as the natural state of wurtzite (WZ) and the rocksalt (RS) phase which exists under hydrostatic pressure loading. Equilibrium critical stresses for the transformations are obtained. The WZ -> HX transformation is found to be energetically favorable above a critical tensile stress of 10 GPa in [0 1 (1) over tilde 0] nanowires. The BCT-4 phase can be stabilized at tensile stresses above 7 GPa in [0 0 0 1] nanowires. The RS phase is stable at hydrostatic pressures above 8.2 GPa. The identification and characterization of these phase transformations reveal a more extensive polymorphism of ZnO than previously known. A crystalline structure-load triaxiality map is developed to summarize the new understanding. (c) 2007 Elsevier Ltd. All rights reserved.

Two-phase flow patterns in a 90 degrees bend at microgravity

Bends are widely used in pipelines carrying single- and two-phase fluids in both ground and space applications. In particular, they play more important role in space applications due to the extreme spatial constraints. In the present study, a set of experimental data of two-phase flow patterns and their transitions in a 90degrees bend with inner diameter of 12.7 mm. and curvature radius of 76.5 mm at microgravity conditions are reported. Gas and liquid superficial velocities are found to range from (1.0 similar to 23.6) m/s for gas and (0.09 similar to 0.5) m/s for liquid, respectively. Three major flow patterns, namely slug, slug-annular transitional, and annular flows, are observed in this study. Focusing on the differences between flow patterns in bends and their counterparts in straight pipes, detailed analyses of their characteristics are made. The transitions between adjoining flow patterns are found to be more or less the same as those in straight pipes, and can be predicted using Weber number models satisfactorily. The reasons for such agreement are carefully examined.

Optical bistability via amplitude and phase control of a microwave field

We investigate the steady-state optical bistability behavior in a three-level A-type atomic system closed by a microwave field under the condition that the applied fields are in resonance with corresponding atomic transitions. It is shown that the bistable hysteresis cycles can be controlled by both the amplitude and the phase of the microwave field. (c) 2006 Elsevier B.V. All rights reserved.

Coherent population accumulations of multiphoton transitions induced by an ultrashort pulse train in polar molecules

Coherent population accumulations of multiphoton transitions induced by an ultrashort pulse train in a two-level polar molecule are investigated theoretically by solving the density-matrix equations without invoking any of the standard approximations. It is shown due to the effects of permanent dipole moments, that the population accumulation of multiphoton transitions can be obtained in the polar molecule. Moreover, the population accumulations depend crucially on the relative phase between two sequential pulses, and the period in which the maximum population accumulation occurs is 2 pi/N in N-photon transitions.

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

Intrinsic spin hall effect induced by quantum phase transition in HgCdTe quantum wells

The spin Hall effect can be induced by both extrinsic impurity scattering and intrinsic spin-orbit coupling in the electronic structure. The HgTe/CdTe quantum well has a quantum phase transition where the electronic structure changes from normal to inverted. We show that the intrinsic spin Hall effect of the conduction band vanishes on the normal side, while it is finite on the inverted side. By tuning the Cd content, the well width, or the bias electric field across the quantum well, the intrinsic spin Hall effect can be switched on or off and tuned into resonance under experimentally accessible conditions.

THz-field-induced electronic transmission step-structure for a quantum wire

We study theoretically the low-temperature electronic transport property of a straight quantum wire under the irradiation of a finite-range transversely polarized external terahertz (THz) electromagnetic (EM) field. Using the free-electron model and the scattering matrix approach, we show an unusual behaviour of the electronic transmission of this system. A sharp step-structure appears in the electronic transmission probability as the EM field strength increases to a threshold value when a coherent EM field is applied. We demonstrate that this effect physically comes from the inelastic scattering of electrons with lateral photons through intersubband transitions.

Effects of magnetic field on the electronic structure of wurtzite quantum dots: Calculations using effective-mass envelope function theory

The Hamiltonian of the wurtzite quantum dots in the presence of an external homogeneous magnetic field is given. The electronic structure and optical properties are studied in the framework of effective-mass envelope function theory. The energy levels have new characteristics, such as parabolic property, antisymmtric splitting, and so on, different from the Zeeman splitting. With the crystal field splitting energy Delta(c)=25 meV, the dark excitons appear when the radius is smaller than 25.85 A in the absence of external magnetic field. This result is more consistent with the experimental results reported by Efros [Phys. Rev. B 54, 4843 (1996)]. It is found that dark excitons become bright under appropriate magnetic field depending on the radius of dots. The circular polarization factors of the optical transitions of randomly oriented dots are zero in the absence of external magnetic field and increase with the increase of magnetic field, in agreement with the experimental results. The circular polarization factors of single dots change from nearly 0 to about 1 as the orientation of the magnetic field changes from the x axis of the crystal structure to the z axis, which can be used to determine the orientation of the z axis of the crystal structure of individual dots. The antisymmetric Hamiltonian is very important to the effects of magnetic field on the circular polarization of the optical transition of quantum dots.

Electronic structure of Mn-doped ZnO quantum wires: A mean-field theory study

Based on the effective-mass model and the mean-field approximation, we investigate the energy levels of the electron and hole states of the Mn-doped ZnO quantum wires (x=0.0018) in the presence of the external magnetic field. It is found that either twofold degenerated electron or fourfold degenerated hole states split in the field. The splitting energy is about 100 times larger than those of undoped cases. There is a dark exciton effect when the radius R is smaller than 16.6 nm, and it is independent of the effective doped Mn concentration. The lowest state transitions split into six Zeeman components in the magnetic field, four sigma(+/-) and two pi polarized Zeeman components, their splittings depend on the Mn-doped concentration, and the order of pi and sigma(+/-) polarized Zeeman components is reversed for thin quantum wires (R < 2.3 nm) due to the quantum confinement effect.

Defect states in cubic GaN epilayer grown on GaAs by metalorganic vapor phase epitaxy

Defect states in cubic GaN epilayers grown on GaAs were investigated with the photoluminescence technique. One shallow donor and two acceptors were identified to be involved in relevant optical transitions. The binding energies of the free excitons, the bound excitons. the donor and the acceptors were determined. These values are in good agreement with recent theoretical results.

Effects of piezoelectricity and spontaneous polarization on electronic and optical properties of wurtzite III-V nitride quantum wells

A theoretical model accounting for the macropolarization effects in wurtzite III-V nitrides quantum wells (QWs) is presented. Energy dispersions and exciton binding energies are calculated within the framework of effective-mass theory and variational approach, respectively. Exciton-associated transitions (EATs) are studied in detail. An energy redshift as high as 450 meV is obtained in Al0.25GaN0.75/GaN QWs. Also, the abrupt reduction of optical momentum matrix elements is derived as a consequence of quantum-confined Stark effects. EAT energies are compared with recent photoluminescence (PL) experiments and numerical coherence is achieved. We propose that it is the EAT energy, instead of the conduction-valence-interband transition energy that is comparable with the PL energy. To restore the reduced transition rate, we apply an external electric field. Theoretical calculations show that with the presence of the external electric field the optical matrix elements for EAT increase 20 times. (C) 2001 American Institute of Physics.

The effects of electric field on the electronic structure of a semiconductor quantum dot

The effect of electric field on the electronic structure of a spherical quantum dot is studied in the framework of the effective-mass envelope-function theory. The dependence of the energy of electron states and hole states on the applied electric field and on the quantum dot size is investigated; the mixing of heavy holes and light holes is taken into account. The selection rule for the optical transition between the conduction band and valence band states is obtained. The exciton binding energies are calculated as functions of the quantum dot radius and the strength of the electric field. (C) 1998 American Institute of Physics.

Electronic structures of GaAs/AlAs lateral superlattices

The electronic energy subbands and minigaps in lateral superlattices (LSLs) have been calculated by the plane-wave expansion method. The effect of the lateral modulation on the critical well width at which an indirect-direct (X-Gamma) optical transition occurs in the LSLs is investigated. Our theoretical results are in agreement with the available experimental data. Totally at variance with the previous variation calculational results, the minigaps between the first two subbands in LSLs, as functions of the modulation period, exhibit a maximum value at a specific length and disappear on decreasing the modulation period further. The modulations of several types of lateral potential are also evaluated; the indication is that the out-of-phase modulation on either side of the wells is the strongest while the in-phase modulation is the weakest. Our calculations also show that the effect of the difference between the effective masses of the electrons in the different materials on the subband structures is significant.