First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe

The understanding of the microstructures of the arsenic tetramer , dimer , and singlet of HgCdTe is important to explain the high electrical compensation of molecular beam epitaxy (MBE) samples and the conversion to p-type behavior. The stable configurations were obtained from the first-principles calculations for the arsenic cluster defects [ (n=1, 2, and 4)] in as-grown HgCdTe. According to the defect formation energies calculated under Te-rich conditions, the most probable configurations of , , and have been established. For the optimized and the energy is favorable to combine in a nearest neighboring mercury vacancy , and the corresponding configurations can be used to explain the self-compensated n-type characteristics in as-grown materials. is likely to be more abundant than in as-grown materials, but arsenic atoms are more strongly bounded in than in , thus more substantial activation energy is needed for than that for . The atomic relaxations as well as the structural stability of the arsenic defects have also been investigated.     

Reverse Monte Carlo simulations and Raman scattering of an amorphous GeSe4 alloy produced by mechanical alloying

The short and intermediate range order of an amorphous GeSe₄ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its X-ray total structure factor and Raman scattering. The simulations were used to compute the , and partial distribution functions and the , and partial structure factors. We calculated the coordination numbers and interatomic distances for the first and second neighbors. The data obtained indicate that the structure of the alloy has important differences when compared to alloys prepared by other techniques. There are a high number of Se-Se pairs in the first shell, and some of the tetrahedral units formed seemed to be connected by Se-Se bridges.     

Magnetoelastic instability in Ising-like models

The magnetoelastic instability in nanostructured ring-shaped Ising-like spin 1/2 model has been investigated by using the exact diagonalization method. It is found that there exists two critical anisotropy parameters and () in the phase diagram. As the anisotropy parameter , the magnetoelastic transition from dimerized phase to uniform phase is a first order transition with an increase of the lattice spring constant. While for , the transition is continuous. Another critical value divides the different lattice distortion behavior as the anisotropy is strengthened.     

A generalized Kolmogorov-Sinai-like entropy under Markov shifts in symbolic dynamics

In this paper, a generalized Kolmogorov-Sinai-like entropy ( entropy) in the sense of Tsallis is proposed with a nonextensive parameter q under Markov shifts, which contains the classical Kolmogorov-Sinai (KS) entropy and the Rényi entropy as well as Bernoulli shifts as special cases. To verify the formula of this entropy, a one-dimensional iterative system is chosen as an example of Markov shifts, and its entropy is evaluated by a new refinement method of symbolic dynamics called symbolic refinement which differs from the conventional numerical method. The numerical results show that this entropy is monotonically decreasing as q increases.     

Decoupling crystalline volume fraction and VOC in microcrystalline silicon pin solar cells by using a µc‐Si:F:H intrinsic layer

Microcrystalline silicon thin film pin solar cells with a highly crystallized intrinsic μc‐Si:F:H absorber were prepared by RF‐plasma enhanced chemical vapour deposition using SiF₄ as the gas precursor. The cells were produced with a vacuum break between the doped layer and intrinsic layer depositions, and the effect of different subsequent interface treatment processes was studied. The use of an intrinsic μc‐Si:H p/i buffer layer before the first air break increased the short circuit current density from 22.3 mA/cm² to 24.7 mA/cm². However, the use of a hydrogen‐plasma treatment after both air breaks without an interface buffer layer improved both the open circuit voltage and the fill factor. Although the material used for the absorber layer showed a very high crystalline fraction and thus an increased spectral response at long wavelengths, an open‐circuit voltage (V_OC) of 0.523 V was nevertheless observed. Such a value of V_OC is higher than is typically obtained in devices that employ a highly crystallized absorber as reported in the literature (see abstract figure). Using a hydrogen‐plasma treatment, a single junction μc‐Si:F:H pin solar cell with an efficiency of 8.3% was achieved.

     

Anomalous thermostat and intraband discrete breathers

We investigate the dynamics of a macroscopic system which consists of an anharmonic subsystem embedded in an arbitrary harmonic lattice, including quenched disorder. The coupling between both parts is bilinear. Elimination of the harmonic degrees of freedom leads to a nonlinear Langevin equation with memory kernels and noise term for the anharmonic coordinates . For zero temperature, i.e. for , we prove that the support of the Fourier transform of and of the time averaged velocity-velocity correlation functions of the anharmonic system cannot overlap. As a consequence, the asymptotic solutions can be constant, periodic, quasiperiodic or almost periodic, and possibly weakly chaotic. For a sinusoidal trajectory with frequency we find that the energy E_T transferred to the harmonic system up to time T is proportional to T^α. If equals one of the phonon frequencies ω_ν, it is α=2. We prove that there is a zero measure set L such that for in its full measure complement R?L, it is α=0, i.e. there is no energy dissipation. Under certain conditions L contains a subset L^′ such that for the dissipation rate is nonzero and may be subdissipative (0≤α<1) or superdissipative (1<α≤2), compared to ordinary dissipation (α=1). Consequently, the harmonic bath does act as an anomalous thermostat, in variance with the common belief that elimination of a macroscopically large number of degrees of freedom always generates dissipation, forcing convergence to equilibrium. Intraband discrete breathers are such solutions which do not relax. We prove for arbitrary anharmonicity and small but finite coupling that intraband discrete breathers with frequency exist for all in a Cantor set C(k) of finite Lebesgue measure. This is achieved by estimating the contribution of small denominators appearing for , related to . For the small denominators do not lead to divergencies such that is a smooth and bounded function in t.     

Behaviour of discontinuous gold films on SrTiO3 substrates under annealing

Morphological changes of thin, discontinuous gold films on SrTiO₃ substrates, resulting from evaporation in the temperature range of 1143-1278 K, have been investigated by means of scanning electron microscopy (SEM) and atomic force microscopy (AFM). If the gold covered fraction of the surface is small, the evaporation kinetics can be related to the desorption of adatoms. Measuring the density of the gold beads and the time dependence of the effective thickness of the film as calculated from the diameter of the beads, the following parameters have been determined: the surface diffusion length of the gold adatoms, , the mass transfer surface diffusion coefficient, and the evaporation flux, .     

Sufficient and necessary condition of separability for generalized Werner states

In a celebrated paper [Optics Communications 179, 447, 2000], A.O. Pittenger and M.H. Rubin presented for the first time a sufficient and necessary condition of separability for the generalized Werner states. Inspired by their ideas, we generalized their method to a more general case. We obtain a sufficient and necessary condition for the separability of a specific class of N d-dimensional system (qudits) states, namely special generalized Werner state (SGWS): , where is an entangled pure state of N qudits system and α_i satisfies two restrictions: (i) ; (ii) Matrix , where , is a density matrix. Our condition gives quite a simple and efficiently computable way to judge whether a given SGWS is separable or not and previously known separable conditions are shown to be special cases of our approach.     

Random deflection of the white light beam during self-focusing and filamentation of a femtosecond laser pulse in water

Ti:sapphire femtosecond laser pulse filamentation in competition with optical breakdown in condensed matter is studied both experimentally and numerically using water as an example. Strong random deflection and modulation of the supercontinuum under tight focusing conditions were observed. They manifest the beginning of the filamentation process near the highly disordered plasma created by optical breakdown at the geometrical focus. Received: 13 June 2002 / Revised version: 16 August 2002 / Published online: 25 October 2002 RID="*" ID="*"Corresponding author. Fax: +1-418/656-2623, E-mail: wliu@phy.ulaval.ca     

Identification of a rotator phase of octamethyl ferrocene and correlations between its structural and dynamical properties

The low- and high-temperature phases of octamethyl ferrocene were studied in detail, using high-resolution X-ray powder diffraction, differential scanning calorimetry and nuclear resonant scattering, in particular the novel technique of synchrotron radiation perturbed angular correlations (SRPAC). Much as in the case of an analogous but more unsymmetrical molecule, octamethyl ethinyl ferrocene, the high-temperature phase possesses the space group with lattice parameters , , which in the rhombohedral setting correspond to , α=104.79^°. An increase of the volume per formula unit of about 12% across the phase transition is observed.The rotation of the electric field gradient, which can be identified with the rotation of the entire molecule within the lattice, follows Arrhenius behaviour with a high activation energy of . Whereas precursor effects and a change in activation energy were observed for octamethyl ethinyl ferrocene, no such effects are observed for octamethyl ferrocene. We relate this difference to the absence of the ethinyl substituent in octamethyl ferrocene.     

Fast‐response organic–inorganic hybrid light‐emitting diode

We demonstrated important changes produced on the modulation frequency of hybrid organic–inorganic light‐emitting diodes to examine the applicability as a light source for visible optical communications. The fabricated device structure was 4,4′‐bis[N ‐(1‐napthyl)‐N ‐phenyl‐amino]biphenyl/4,4′‐(bis(9‐ethyl‐3‐carbazovinylene)‐1,1′‐biphenyl:4,4′‐bis[9‐dicarbazolyl]‐2,2′‐biphenyl/ZnS/LiF/MgAg. This device showed an improvement in the modulation frequency using ZnS instead of an organic material, tris(8‐hydroxyquinoline)aluminum. A maximum cutoff frequency of 20.6 MHz was achieved.

     

The quark model and b baryons

The recent observation at the Tevatron of (uub and ddb) baryons within 2 MeV of the predicted Σ_b-Λ_b splitting and of baryons at the Tevatron within a few mega electron volts (MeV) of predictions has provided strong confirmation for a theoretical approach based on modeling the color hyperfine interaction. The prediction of  = 5790-5800 MeV is reviewed and similar methods used to predict the masses of the excited states and . The main source of uncertainty is the method used to estimate the mass difference m_b-m_c from known hadrons. We verify that corrections due to the details of the interquark potential and to Ξ_b- mixing are small. For S-wave qqb states we predict , and . For states with one unit of orbital angular momentum between the b quark and the two light quarks we predict , and . Results are compared with those of other recent approaches.     

Computation of energy exchanges by combining information theory and a key thermodynamic relation: Physical applications

By considering a simple thermodynamic system, in thermal equilibrium at a temperature T and in the presence of an external parameter A, we focus our attention on the particular thermodynamic (macroscopic) relation . Using standard axioms from information theory and the fact that the microscopic energy levels depend upon the external parameter A, we show that all usual results of statistical mechanics for reversible processes follow straightforwardly, without invoking the Maximum Entropy principle. For the simple system considered herein, two distinct forms of heat contributions appear naturally in the Clausius definition of entropy, . We give a special attention to the amount of heat , associated with an infinitesimal variation at fixed temperature, for which a “generalized heat capacity”, , may be defined. The usefulness of these results is illustrated by considering some simple thermodynamic cycles.     

Dispersive processes of light-induced defect creation in hydrogenated amorphous silicon

The growing curve of light-induced dangling bonds under illumination has been observed for various intensities of illumination in a-Si:H. It is fitted to a stretched exponential function and then two parameters β and τ involved in the function are estimated as a function of saturated dangling bond density . The experimental values of β, τ, and are compared with those calculated based on our model of light-induced defect creation in a-Si:H.     

Experimental Prospects of the B_c Studies of the LHCb Experiment

The experimental prospects of the Bc studies of the LHCb experiment are discussed. Production rates of Bc mesons at different center-of-mass energies are estimated with the dedicated generator BCVEGPY. Theoretical estimates and experimental measurements of the Bc± inclusive production cross section at /s =1.96 TeV are compared. The possibilities of studying Bc production, Bc spectroscopy, Bc decays and CP violation in Bc decays in the LHCb experiment are evaluated.     

Photo-induced birefringence in semiconductors compared with optical fibers

We analyze the photon-induced birefringence in semiconductors based on pump-probe setups, within the semiconductor Bloch equations formalism and the Luttinger-Kohn model for the band structure. When the pump and probe pulses are well separated in time, the anisotropic momentum space filling of the photo-excited electrons is the only mechanism causing the induced birefringence. The birefringence ratio is then for pump and probe having perpendicular vs. parallel linear polarizations. This ratio is for opposite vs. identical circular polarization. When the pump and probe pulses overlap in time, these birefringence ratios become for linear polarizations and in case of circular polarizations. These predictions differ markedly from those for optical fibers.     

The effect of the Bi source on optical properties of Bi2Te3 nanostructures

nanostructures were synthesized by using different Bi sources via a simple solvothermal process, in which and BiCl₃ were used as the Bi sources. Optical properties of nanostructures prepared with and BiCl₃ as the Bi sources were investigated by micro-Raman spectroscopy. The Raman scattering spectrum of hexagonal nanoplates prepared by using as the Bi source shows that the infrared (IR) active mode A_1u, which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shows up clearly in the Raman scattering spectrum. We attribute the appearance of the infrared active A_1u mode in the Raman spectrum to crystal symmetry breaking of hexagonal nanoplates. However, the Raman scattering spectrum of nanostructures with irregular shape prepared by using as the Bi source only exhibits the two characteristic Raman modes of crystals. Micro-Raman measurements on nanostructures with different morphologies offer us a potential way to tailor optical properties of nanostructures by controlling the morphologies of the nanostructures, which is very important for practical applications of nanostructures in thermoelectric devices.