Magnetic properties of CrSb compounds with zinc-blende and wurtzite structures

The electronic structure and magnetic properties of Cr-Sb compounds with zinc-blende and wurtzite structure have been studied by means of the Korringa-Kohn-Rostoker (KKR) band structure method. The occurrence of a half-metallic behavior has been investigated for the bulk systems as a function of lattice parameter, as well as for thin films deposited on different substrates. In the latter case the influence of the surface and interface on the electronic structure is discussed in addition. To study magnetic order in the bulk and within the films, exchange coupling parameters have been calculated from first principles. They have been used for subsequent Monte Carlo simulations, based on a classical Heisenberg Hamiltonian, to obtain the Curie temperature.     

Theoretical analysis of wave dispersion in the slow-wave structure such as a coaxial ribbed line

The wave dispersion in the slow-wave structure such as a coaxial ribbed line has been analyzed. For the case of the excitation of an axially symmetric wave in this structure, the generalized dispersion equation has been obtained using the method of sewing the conductivities. The particular cases of a solution of the dispersion equation have been analyzed, as well as its solutions for relatively high and low frequencies, since these cases are of practical interest. The parameters of a coaxial ribbed line have been simulated and the dependences of the slowing coefficient and the wave impedance of the structure on its geometrical dimensions have been obtained.     

Performance improvement of organic light emitting diode using 4,4$$^{\prime }$$-N,N$$^{\prime }$$-dicarbazole-biphenyl (CBP) layer over fluorine-doped tin oxide (FTO) surface with doped light emitting region

A metallic fishnet metamaterial structure in sub-THz region is presented. The proposed structure is based on hexagonal resonators. Simulations have been performed by a 3D full-wave electromagnetic simulator and a negative refractive index has been observed at the frequency range between 0.55 and 0.70 THz with the help of the graphene layer. In order to observe the effect of the graphene layer, the metamaterial structure has been simulated and examined before and after graphene integration. Significant modification in the propagation properties has been observed after the graphene integration. Change in S-parameters with the size variation of hexagonal resonators and alteration in graphene thickness are also presented as a parametric study to show the tunability of the structure. Suitability of the metamaterial for sensor applications has been investigated. The proposed metamaterial structure is promising to be effectively used for tunability and sensor applications.     

Morphological transition from the Euclidean to the fractal shape of the Lüders band in the aluminum-magnesium alloy AMg6

The spatio-temporal structure of the Lüders band in artificially aged and recrystallized AMg6 alloys deformed under uniaxial tension at a constant stress rate = const has been investigated using high-speed video recording. A kinetic morphological transition has been revealed between the Euclidean and fractal shapes of the Lüders band due to a transformation of the initial microstructure of the alloy from the precipitation structure formed as a result of the artificial aging to the collective recrystallization structure. The mechanisms of formation of the dendrite-like fractal structure of the Lüders front have been discussed.     

Electronic structure of carbyne studied by X-ray photoelectron spectroscopy and X-ray emission spectroscopy

The electronic structure of amorphous carbyne has been investigated by X-ray photoelectron spectroscopy and X-ray emission spectroscopy. Carbyne band structure has been calculated semiempirically and the experimental data have been interpreted on the basis of the calculation results. The valence band width was found to be about 20 eV which is the same as that in all other condensed carbon structures. The fine satellite structure near the 1s line of carbon has been studied. It is shown that the energy bands in carbyne are arranged in a mirror-like way relative to the Fermi level. The real carbyne structure is susceptible to conformations which affect primarily the π-subband structure.     

Effect of electron correlations on the structure of photoprotein substrates

The electronic structure and total energy of various isomeric forms of coelenterazine and coelenteramide have been calculated by quantum chemistry methods both in the single-electron approximation and taking into account correlation effects. It has been shown that the inclusion of electron correlations makes it possible to obtain the structure of the coelenteramide close to the experimentally determined structure, as well as to choose the structure of the coelenterazine CLZ(1H) as the most probable isomeric form.     

Optically controlled characteristics of a new heterojunction field effect transistor

A new heterojunction field effect transistor has been proposed and studied analytically to investigate its suitability as a high speed optical detector. The characteristics of the device have been studied in the dark as well as in the illuminated conditions. In the new structure the Schottky gate of a typical high electron mobility transistor (HEMT) has been replaced by a junction gate in order to facilitate the absorption of optical radiation. The performance of the new device has been compared with that of the existing HEMT structure for similar application. It is seen that the absorption of optical radiation of suitable wavelength in the larger bandgap material results into conductivity modulation of the channel giving rise to a considerable change in the saturation drain current in illuminated conditions. This enables the device to respond to an intensity modulated optical signal. It has further been observed that due to an increased optical absorption region the modified structure shows a much better optical sensitivity than the existing one.     

Inverted yablonovite fabricated by the direct laser writing method and its photonic structure

Three-dimensional photonic crystals with an inverted yablonovite structure have been fabricated by the direct laser writing method based on the two-photon polymerization of a photosensitive material. The correspondence of the structure of the samples to the inverted yablonovite lattice has been confirmed by scanning electron microscopy. The photonic band structure of inverted yablonovite, as well as a number of related photonic materials with an fcc lattice, has been calculated. It has been found that the photonic properties of opal and yablonovite are opposite: the complete photonic band gap appears in inverted opal and direct yablonovite and is absent in direct opal and inverted yablonovite. A method for the fabrication of ideal three-dimensional photonic structures having the complete photonic band gap in the infrared and visible spectral ranges has been discussed.     

Phase transition and bulk properties of some polonide compounds: a comparative study

In the present paper the structural and electronic properties of polonides of lead, barium and calcium polonide (PbPo, BaPo and CaPo) have been reported. These properties have been studied using first principles calculations as well as the interionic potential model modified with the covalency effect. Gibbs free energy and enthalpy calculations show that these compounds undergo a structural phase transition from NaCl-type structure to CsCl-type structure. The electronic band structure and density of states of the PbPo, BaPo and CaPo have also been reported. The calculated equilibrium structural parameters are in good agreement with the available experimental results.     

Laser Doppler velocimetry analysis of transitional pipe flow

The objective of this study has been to experimentally analyze the correlation structure of the strong temporal intermittency which characterizes pipe flow close to the transition to turbulence. In doing so transitional pipe flow has been analyzed by Laser Doppler velocimetry and the Reynolds number dependence of the covariance function has been studied. The range which has been analyzed covers the transition to turbulence and moderately developed turbulence (Reynolds number from 1 500 to 5 000). The correlation structure which has been evidenced is generally in agreement with the deterministic, dynamical, interpretation of temporal intermittency which explains the intermittent behavior as a result of a saddle node bifurcation. However, the analysis has evidenced fluctuations even before the onset of turbulence. The structure of these fluctuations is perfectly autoregressive which leads us to conclude that the transition to turbulence can be viewed as a transition from linear randomness to (non-linear) homogeneity. Received 29 March 1999 and Received in final form 6 September 1999     

Optimization of the CIGS based thin film solar cells: Numerical simulation and analysis

Chalcopyrite Cu(In,Ga)Se (CIGS) is a very promising material for thin film photovoltaics and offers a number of interesting advantages compared to the bulk silicon devices. CIGS absorbers today have a typical thickness of about 1–2 μm. However, on the way toward mass production, it will be necessary to reduce the thickness even further. This paper indicates a numerical study to optimization of CIGS based thin film solar cells. An optimum value of the thickness of this structure has been calculated and it is shown that by optimizing the thickness of the cell efficiency has been increases and cost of production can be reduces. Numerical optimizations have been done by adjusting parameters such as the combination of band gap and mismatch as well as the specific structure of the cell. It is shown that by optimization of the considered structure, open circuit voltage increases and an improvement of conversion efficiency has been observed in comparison to the conventional CIGS system. Capacitance–voltage characteristics and depletion region width versus applied voltage for optimized cell and typical cell has been calculated which simulation results predict that by reducing cell layers in the optimized cell structure, there is no drastically changes in depletion layer profile versus applied voltage. From the simulation results it was found that by optimization of the considered structure, optimized value of CIGS and transparent conductive oxide thickness are 0.3 μm and 20 nm and also an improvement of conversion efficiency has been observed in comparison to the conventional CIGS which cell efficiency increases from 17.65 % to 20.34%, respectively.     

Physics design of a 10 MeV, 6 kW travelling wave electron linac for industrial applications

We present the physics design of a 10 MeV, 6 kW S-band (2856 MHz) electron linear accelerator (linac), which has been recently built and successfully operated at Raja Ramanna Centre for Advanced Technology, Indore. The accelerating structure is a 2π/3 mode constant impedance travelling wave structure, which comprises travelling wave buncher cells, followed by regular accelerating cells. The structure is designed to accelerate 50 keV electron beam from the electron gun to 10 MeV. This paper describes the details of electromagnetic design simulations to fix the mechanical dimensions and tolerances, as well as heat loss calculations in the structure. Results of design simulations have been compared with those obtained using approximate analytical formulae. The beam dynamics simulation with space charge is performed and the required magnetic field profile for keeping the beam focussed in the linac has been evaluated and discussed. An important feature of a travelling wave linac (in contrast with standing wave linac) is that it accepts the RF power over a band of frequencies. Three-dimensional transient simulations of the accelerating structure along with the input and output couplers have been performed using the software CST-MWS to explicitly demonstrate this feature.     

Polyureas by interfacial polycondensation: Preparation and properties

This paper concerns poly(hexamethylene) ureas produced by the technique of interfacial polycondensation. The polymer has been produced under various conditions of preparation and aspects of its structure have been elucidated using x-ray diffraction, differential scanning calorimetry, and other thermal analyses such as ther-mogravimetric analysis. The polymer has been shown to be a high-melting thermoplastic, with a melting point of about 285°C. The polymer is semicrystalline. The rate at which the polymerization takes place has an important influence on the crystal structure and the degree of crystallinity of the polymer as formed, and hence offers the possibility of manipulating the structure through a choice of preparation conditions. Chemical treatment of the formed polymer is another possible way of manipulating the structure, and some exploratory experiments on end capping show promise in this direction.     

Coherent neutron scattering by light water (H2O) and a light-heavy water mixture (64 per cent H2O/36 per cent D2O)

Measurements have been made, with high statistical accuracy, of the differential scattering cross-section for 1·06 Å neutrons by light water and a special mixture of light and heavy water at 22°C. For light water, the structure in the scattering pattern is attributed mainly to coherent scattering; a structure factor has been obtained over a limited range of momentum transfer. For the chosen mixture, the protons and deuterons give no contribution to the coherent scattering and a structure factor has been obtained which corresponds very well to the oxygen-nucleus structure factor obtained from X-ray data. The results show the desirability of extending these high accuracy measurements using isotopic substitution methods as a means of obtaining the three partial structure factors for water. The method of isotopic mixtures is applicable to a wide range of proton containing liquids.     

Excited-state surfaces of ethylene from the B13 strong-correlation density functional

The energy surfaces of the ground and low-lying excited states of ethylene are challenging tests of multi-reference electronic structure methods. A variety of multi-reference wavefunction theories have been applied to this problem and the ensuing photochemistry has been well studied. Density-functional methods, however, have been less successful. In this work, the ‘B13’ strong-correlation density functional is used to generate multi-reference orbitals for the computation of the three lowest-lying singlet states. We explore the states and energies as a function of torsion angle, and as a function of the pyramidalisation angle with respect to the twisted orthogonal structure. The former features an avoided crossing at the orthogonal structure; the latter a C_s slice through a conical intersection. Both features are well reproduced by our B13 method.     

Statistical potentials for 3D structure evaluation:From proteins to RNAs

Structure evaluation is critical to in silico 3-dimensional structure predictions for biomacromolecules such as proteins and RNAs.For proteins,structure evaluation has been paid attention over three decades along with protein folding problem,and statistical potentials have been shown to be effective and efficient in protein structure prediction and evaluation.In recent two decades,RNA folding problem has attracted much attention and several statistical potentials have been developed for RNA structure evaluation,partially with the aid of the progress in protein structure prediction.In this review,we will firstly give a brief overview on the existing statistical potentials for protein structure evaluation.Afterwards,we will introduce the recently developed statistical potentials for RNA structure evaluation.Finally,we will emphasize the perspective on developing new statistical potentials for RNAs in the near future.     

A test of energy averaging in LEED: The coincidence lattice structure formed by Ag on Cu(111)

An analysis of LEED data from a structure believed to consist of a monolayer of silver on a clean copper (111) surface has been performed. Using a hard-sphere model as a guide for the surface structure, energy-averaged beam intensities from experiment have been compared with those from kinematical calculations as proposed by Tucker and Duke. Significant differences are found which are believed to be associated with multiple scattering. This casts doubt on the value of this technique for determining surface structures of strong-scattering adsorbates on metals.     

Structural model of the rare mineral tacharanite and a possible process of its formation

A large number of samples of the poorly studied tacharanite mineral have been comprehensively investigated. A model of the tacharanite structure is derived from the tobermorite structure. A new zeolite-like structure is derived from the tacharanite structure by removing calcium atoms and subsequent shifts and rotations of the silicon-oxygen fragments forming the tacharanite structure. The IR spectral features have been considered, which made it possible not only to show the inhomogeneity of the system studied but also to propose a hypothesis about the conditions of its formation, taking into account the overall close presence of zeolite as the initial material.     

ECR离子源六极永磁体的设计研究

分别从材料、结构、尺寸等方面全面地研究了Halbach结构六极永磁铁的设计方法.针对个别磁块可能存在的退磁问题给出了相应的解决方案.通过优化结构,使六极磁铁在离子源等离子体弧腔内壁产生的磁场达到最大.用POISSON,PERMAG,TOSCA等多个磁场模拟程序计算模拟了六极磁场的大小与分布,并给出了一些相应的曲线     

Optimization-based structure identification of dynamical networks

The topological structure of a dynamical network plays a pivotal part in its properties, dynamics and control. Thus, understanding and modeling the structure of a network will lead to a better knowledge of its evolutionary mechanisms and to a better cottoning on its dynamical and functional behaviors. However, in many practical situations, the topological structure of a dynamical network is usually unknown or uncertain. Thus, exploring the underlying topological structure of a dynamical network is of great value. In recent years, there has been a growing interest in structure identification of dynamical networks. As a result, various methods for identifying the network structure have been proposed. However, in most of the previous work, few of them were discussed in the perspective of optimization. In this paper, an optimization algorithm based on the projected conjugate gradient method is proposed to identify a network structure. It is straightforward and applicable to networks with or without observation noise. Furthermore, the proposed algorithm is applicable to dynamical networks with partially observed component variables for each multidimensional node, as well as small-scale networks with time-varying structures. Numerical experiments are conducted to illustrate the good performance and universality of the new algorithm.