Γ to Xzelectron transfer times in type-II GaAs/AlAs superlattices due to emission of confined and interface phonons

We calculate the Γ →  X_zelectron transfer times due to the emission of confined and interface LO phonons in type-II GaAs–AlAs and AlGaAs–AlAs superlattices. A dielectric continuum model is employed to describe the electron–phonon interaction, and the electron envelope wavefunctions are obtained from a Kronig–Penney model. The calculated transfer times are in good agreement with available experimental results. We have used two different sets of AlAs X-valley effective masses obtained from different experiments and we show that the transfer times calculated with the heavier masses are in closer agreement with the measured data.     

Diffusion-promoted-desorption mechanism for D2 desorption from Si(100) surfaces

Temperature-programmed-desorption (TPD) spectra and isothermal desorption rates of D₂ molecules from a Si(100) surface have been calculated to reproduce experimental β_1, A-TPD spectra and isothermal desorption rate curves. In the diffusion-promoted-desorption (DPD) mechanism, hydrogen desorption from the Si(100) (2 × 1) surfaces takes place via D atom diffusion from doubly-occupied Si dimers (DODs) to their adjacent unoccupied Si dimers (UODs). Taking a clustering interaction among DODs into consideration, coverages θ_DU of desorption sites consisting of a pair of a DOD and UOD are evaluated by a Monte Carlo (MC) method. The TPD spectra for the β_1, A peak are obtained by numerically integrating the desorption rate equation R = ν_A exp(? E_d, A / k_BT)θ_DU, where ν_A is the pre-exponential factor and E_d, A is the desorption barrier. The TPD spectra calculated for E_d, A = 1. 6 eV and ν_A = 2.7 × 10⁹ /s are found to be in good agreement with the experimental TPD data for a wide coverage range from 0.01 to 0.74 ML. Namely, the deviation from first-order kinetics observed in the coverage dependent TPD spectra as well as in the isothermal desorption rate curves can be reproduced by the model simulations. This success in reproducing both the experimental TPD data and the very low desorption barrier validates the proposed DPD mechanism.     

Estimation of charge neutralized by negative cloud-to-ground flashes in Catalonia thunderstorms

Charges neutralized by lightning flashes have been usually located and inferred from the quasi-static changes in the vertical component of electric field (ΔE) obtained from multiple synchronized measurement stations. In this paper, the charges neutralized by negative cloud-to-ground (?CG) lightning flashes are located and inferred using single station electric field measurements in combination with total lightning (cloud-to-ground and intra-cloud) data from lightning detection networks in the north-eastern region of Spain. The altitude of the negative charge region in 8 thunderstorms examined here was in the range of 5.8–7.2 km as inferred from temperature soundings. Charge locations are assumed to be in the region where the VHF (Very High Frequency) sources associated with the discharge are located. The quantity of charge neutralized is calculated using a point charge model and the measured vertical component of electric field (ΔE) associated with each flash. The results are compared with those previously obtained from measurements carried out in the NASA Kennedy Space Center (KSC) in Florida. The analysis of 260 ?CG flashes from eight thunderstorms reveals a median charge value of ?9.7 C with 95% of the values ranging between ?4.5 C and ?45 C.     

A proposal for experimental detection of amplitude nth-power squeezing

Recently, in several theoretical investigations, amplitude nth-power squeezing has been studied with n = 2, 3, 4, 5. In the present paper, we give a proposal for experimental detection of amplitude nth-power squeezing using ordinary homodyning with coherent light for arbitrary power n and discuss in detail its theory. The proposed scheme requires only repeated measurements of the factorial moments of number of photons in the light obtained after homodyning, with various shifts of phase of coherent light, and involves no approximations, whatsoever. This has advantage over the method proposed by Shchukin and Vogel [Phys. Rev. A 72 (2005) 043808] in that our method requires only one beam splitter and only one photodetector, and also lesser number of repetitions of experiment with phase-shifted coherent light.     

Effect of doping on cohesive and thermophysical properties of MgB2

The effects of doping Al and Mn on the cohesive and thermophysical properties of MgB₂ have been investigated using a Rigid Ion Model (RIM). The interatomic potential of this model includes contributions from the long-range Coulomb attraction and the short-range overlap repulsion and the van der Waals attraction. This model has been applied to describe the temperature dependence of the specific heat of MgB₂, Mg_1−xAl_xB₂ (x = 0.1–0.9) and Mg_1−xMn_xB₂ (x = 0.01–0.04) in the temperature range 5 K ⩽ T ⩽ 1000 K. The calculated results on cohesive energy (ϕ), Bulk modulus (B_T), molecular force constant (f), Restrahalen frequency (ν₀), Debye temperature (Θ_D) and Gruneisen parameter (γ) are also reported for these materials. Our results on Bulk modulus, Restrahalen frequency and Debye temperature are closer to the available experimental data. The comparison between our calculated and available experimental results on the specific heat at constant volume for MgB₂ and Mg_1−xAl_xB₂ (x = 0.1–0.4), particularly, at lower temperatures has shown almost an excellent agreement. The trend of variation of the specific heat with temperature is more or less similar in pure and doped MgB₂.     

Experimental transition probabilities in the Ar III and Ar IV UV spectra

We present transition probabilities (Einstein's A values) for 38 Ar III (doubly ionized argon) and 14 Ar IV (triply ionized argon) spectral lines from the wavelength interval 240–308 nm. Considered spectral lines are recorded in laboratory pulsed discharge. The relative line intensity ratio procedure has been applied in evaluation of transition probabilities. As a reference for transition probability evaluation we have chosen A value of 241.884 nm spectral line in Ar III spectrum and A value of 280.947 nm in Ar IV spectrum, both obtained theoretically. Careful analysis of experimental and existing theoretical data is conducted in order to deduce uncertainties. Presented Ar III and Ar IV A values are for the first time obtained relying on experimental data.     

Elastic stability and electronic structure of tantalum boride investigated via first-principles density functional calculations

The elastic properties, electronic structure and thermodynamic behavior of the TaB have been investigated for the first time in this work. Using first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT), the ground state properties and equation of state of TaB have been obtained. The average zero-pressure bulk modulus of TaB is 302 GPa. By analyzing the elastically anisotropic behavior and the relative structure parameters of TaB, we found that the crystal cell along the b-axis was more compressible than along the a and c axes. The calculated ratio of bulk modulus and shear modulus (B/G) for TaB is 1.58, demonstrating that TaB is rather brittle. From the elastic stiffness constants, we found that TaB in the Cmcm phase is mechanically stable. The calculated hardness of TaB is 28.6 GPa which is close to the previous data. Moreover, using the Gibbs 2 model, the thermodynamic properties such as the thermal expansion and Debye temperature of TaB have been obtained firstly. At the ambient temperature, the Debye temperatures of TaB are 792 K and 845 K from GGA calculation and LDA calculation, respectively.     

Quantification of intervertebral displacement with a novel MRI-based modeling technique: Assessing measurement bias and reliability with a porcine spine model

The purpose of this study was to develop a novel magnetic resonance imaging (MRI)-based modeling technique for measuring intervertebral displacements. Here, we present the measurement bias and reliability of the developmental work using a porcine spine model. Porcine lumbar vertebral segments were fitted in a custom-built apparatus placed within an externally calibrated imaging volume of an open-MRI scanner. The apparatus allowed movement of the vertebrae through pre-assigned magnitudes of sagittal and coronal translation and rotation. The induced displacements were imaged with static (T₁) and fast dynamic (2D HYCE S) pulse sequences. These images were imported into animation software, in which these images formed a background ‘scene’. Three-dimensional models of vertebrae were created using static axial scans from the specimen and then transferred into the animation environment. In the animation environment, the user manually moved the models (rotoscoping) to perform model-to-‘scene’ matching to fit the models to their image silhouettes and assigned anatomical joint axes to the motion-segments. The animation protocol quantified the experimental translation and rotation displacements between the vertebral models. Accuracy of the technique was calculated as ‘bias’ using a linear mixed effects model, average percentage error and root mean square errors. Between-session reliability was examined by computing intra-class correlation coefficients (ICC) and the coefficient of variations (CV). For translation trials, a constant bias (β₀) of 0.35 (± 0.11) mm was detected for the 2D HYCE S sequence (p = 0.01). The model did not demonstrate significant additional bias with each mm increase in experimental translation (β₁Displacement = 0.01 mm; p = 0.69). Using the T₁ sequence for the same assessments did not significantly change the bias (p > 0.05). ICC values for the T₁ and 2D HYCE S pulse sequences were 0.98 and 0.97, respectively. For rotation trials, a constant bias (β₀) of 0.62 (± 0.12)° was detected for the 2D HYCE S sequence (p < 0.01). The model also demonstrated an additional bias (β₁Displacement) of 0.05° with each degree increase in the experimental rotation (p < 0.01). Using T₁ sequence for the same assessments did not significantly change the bias (p > 0.05). ICC values for the T₁ and 2D HYCE S pulse sequences were recorded 0.97 and 0.91, respectively. This novel quasi-static approach to quantifying intervertebral relationship demonstrates a reasonable degree of accuracy and reliability using the model-to-image matching technique with both static and dynamic sequences in a porcine model. Future work is required to explore multi-planar assessment of real-time spine motion and to examine the reliability of our approach in humans.     

Investigation of carrier scattering mechanisms in n-Cd1−xMgxSe single crystals using Fourier Transform Infrared Spectroscopy

This paper presents results of investigations of carrier scattering mechanisms in n-Cd_1−xMg_xSe mixed crystals with magnesium content varying from x = 0 to x = 0.33. Experimental results obtained by means of the Fourier Transform Infrared Spectroscopy (FT-IR) and Hall measurements are discussed in the frame of the Drude and the quantum theories. The character of the wavelength dependence of the optical absorption coefficient in investigated crystals was found to be of the type ∼λ^p, where 2 < p < 3.5. The p = 2 is expected from the Drude theory and the relaxation time approximation. The obtained experimental values of p parameter suggest that the optical phonon and impurity scattering mechanisms are dominating scattering mechanisms in these crystals. The calculated carrier concentration from optical absorption spectrum for a n-CdSe crystal is in a good agreement with this obtained from Hall measurement.     

C-QWIP focal plane arrays

We have been developing corrugated quantum well infrared photodetector (C-QWIP) technology for long wavelength applications. A number of large format 1024 × 1024 C-QWIP focal plane arrays (FPAs) have been demonstrated. In this paper, we will provide a detailed analysis on the FPA performance in terms of quantum efficiency η and compare it with a detector model. We found excellent agreement between theory and experiment when both the material parameters and the pixel geometry were taken into account. By changing the number of quantum wells, doping density, spectral bandwidth and pixel size, a range of η from 13% to 37% was obtained. This range of η, combined with the wide spectral width, enables C-QWIPs to be operated at a high speed. For example, model analysis shows that a C-QWIP FPA with 10.7 μm cutoff and 25 μm pitch will have a thermal sensitivity of 16 mK at 2 ms integration time with f/2 optics in the presence of 900 readout noise electrons.     

Fine structure of far infrared spectrum of ethanol in the lowest OH-torsional vibrational trans-state (e0) of ethanol

In this report the spectroscopic results for far infrared Fourier transform spectrum corresponding to the b-type transitions within the lowest lying trans-substrate (e₀) have been presented. The calculated matrix elements connecting various K-levels suggest that ΔK = 1 transitions within the trans- subs-state should be quite strong but the transitions between the trans state to the gauche states would quite week (practically non-existent). This was also concluded by previous studies using microwave and millimeter wave regions (Pearson et al., 1982; Millar, 1995). The assignments were confirmed by direct observations at the spectrum and the agreement between the observed and calculated spectrum using precise energy levels reported by Pearson et al. (1982). All the strong ^RR and some ^RQ branch lines starting from K = 10 ← 9 through K = 24 ← 23 have been identified. State dependent expansion parameters for all the 15 sub-bands have been presented. These parameters can reproduce the experimental wave numbers within experimental uncertainty. An atlas for about 450 transition lines corresponding to transitions within the e₀ torsional–vibrational species has been prepared. To our knowledge this is the first time the high resolution far infra-red spectral region study for ethanol have been performed.     

The influence of thermal lens effect on pulse repetition rate in diode-pumped passively Q-switched Nd:GdVO4/V:YAG laser

The influence of thermal lens effect on pulse repetition rate in diode-pumped Nd:GdVO₄ 1.34 μm laser has been demonstrated. The repetition rate first increased, then reduced with augment of the pump power, for V:YAG with initial transmission (T₀) of 96%. The maximum repetition rate was 70 kHz, obtained at the pump power of 6.78 W. The best output laser characteristics—the pulse width of 39.2 ns, the peak power of 2.5 kW and the single pulse energy of 102 μJ—were obtained by V:YAG of T₀=89%. With the Gaussian spatial distribution of intracavity photon density being considered, the rate equations were solved numerically and the theoretical calculations agreed with the experimental results.     

Magnetic properties of high quality superconducting laser ablated thin films

We present experimental results obtained forRBa₂Cu₃O_7 − x(R = Y,Er) expitaxial thin films obtained through pulsed laser deposition (PLD) and grown on yttria stabilized zirconia (YSZ) and SrTiO₃(STO) substrates. The films have been deposited by using low deposition rates (f = 4 Hz) and with control of the film surface temperature rather than that of the sample holder leading to a high quality of the epitaxy.     

New ab initio study of the spectroscopy of HCNH+

Highly correlated ab initio computations have been performed to investigate the rovibrational energy levels and the rotational transitions of the HCNH⁺ cation and its isotopologues. Using explicitly correlated coupled-cluster methodology and core-valence basis sets, the six-dimensional potential energy surface of the electronic ground state of this ion has been generated. The resulting analytical representation has been used in the full-dimensional variational calculations of the rovibrational energy levels. For all of the isotopologues, the fundamental modes are found to be in close agreement with the available experimental data, and reliable predictions are given for those modes that are not observed experimentally. The rotational transitions, up to the J = 10 value of the total angular momentum quantum number, have also been calculated. The rotational transitions obtained computationally are compared with the values deduced from laboratory experiments or interstellar media detections. Some of these results are predictive, especially those for DCNH⁺ and H¹³CNH⁺. Finally, we provide a theoretical simulation of the rotational spectra for these species at 5 K, 7 K, and 10 K.     

Size dependence of ground-state energy of the excitons in spherical Y2O3

The exciton energies of rare earth oxides (Ln₂O₃) have rarely been calculated by the theory. Experimentally, the blue-shift of exciton energy in nanocrystals deviates from the traditional size confinement effect. Herein, the dependence of the ground-state energy of an exciton in Y₂O₃ spheres on particle radius was calculated by using a variational method. In the model, an exciton confined in a sphere surrounded by a dielectric continuum shell was considered. The ground-state energy of exciton comprises kinetic energy, coulomb energy, polarization energy and exciton–phonon interaction energy. The kinetic and coulomb energy were considered by the effective mass and the dielectric continuum and the exciton–phonon interaction energy was given by the intermediate coupling method. The numerical results demonstrate that the present model is roughly consistent with the experimental results. The confinement effect of the kinetic energy is dominant of the blue-shift of the exciton energy in the region of R < 5 nm, while confinement effect of the coulomb energy is dominant of the blue-shift of the exciton energy in the region of R > 5 nm. The polarization energy contributes largely to the exciton energy as the particle size is smaller than ~ 10 nm, while the exciton–phonon interaction energy takes only a little contribution in all the range.     

Thermal diffusivity measurement of YBa2Cu3O7−x thin film with a picosecond thermoreflectance technique

The thermal diffusivity of YBa₂Cu₃O_7?x (YBCO) film was measured using the optical pump–probe method. A theoretical finite-difference model was employed to calculate the diffusivity value, and the best fit for the c-axis oriented YBCO film showed an average thermal diffusivity of 0.25 ± 0.05 mm² s^?1. The obtained result is compared to previous reports measured using various methods.     

Ab initio study of Yb on the Ge(111)–(3 × 2) and Si(111)–(3 × 2) surfaces

The surface reconstruction, 3 × 2, induced by Yb adsorption on a Ge (Si)(111) surface has been studied using first principles density-functional calculation within the generalized gradient approximation. The two different possible adsorption sites have been considered: (i) H₃ (this site is directly above a fourth-layer Ge (Si) atom) and (ii) T₄ (directly above a second-layer Ge (Si) atom). We have found that the total energies corresponding to these binding sites are nearly the same, indeed for the Yb/Ge (Si)(111)–(3 × 2) structure the T₄ model is slightly energetic by about 0.01 (0.08) eV/unitcell compared with the H₃ model. In particular for the Ge sublayer, the energy difference is small, and therefore it is possible that the T₄, H₃, or T₄H₃ (half of the adatoms occupy the T₄ adsorption site and the rest of the adatoms are located at the H₃ site) binding sites can coexist with REM/Ge(111)–(3 × 2). In contrast to the proposed model, we have not determined any buckling in the Ge = Ge double bond. The electronic band structures of the surfaces and the corresponding natures of their orbitals have also been calculated. Our results for both substrates are seen to be in agreement with the recent experimental data, especially that of the Yb/Si(111)–(3 × 2) surface.     

Band diagram for chemical vapor deposition diamond surface conductive layer: Presence of downward band bending due to shallow acceptors

The properties of surface conductivity (SC) of impurity-non-doped CVD diamond (001) samples were studied by various methods of sheet-resistance (R_S) measurement, Hall-effect measurement, XPS, UPS, SES, SR-PES, PEEM and 1D band simulation taking into account special emphases on deriving the information about the surface band diagram (SBD). The R_S values in UHV conditions were determined after no-annealing or 200 ～ 300 °C annealing in UHV. C 1 s XPS profiles were measured in detail in bulk-sensitive and surface-sensitive modes of photoelectron detection. The energy positions of valence band top (E_V) relative to the Fermi level (E_F) in UHV conditions after no-annealing or 200 ～ 300 °C annealing in UHV were determined. One of the samples was subjected to SR-PES, PEEM measurements. The SBDs were simulated by a band simulator from the determined R_S and E_V ? E_F values for three samples based on the two models of surface conductivity, namely, so-called surface transfer doping (STD) model and downward band bending with shallow acceptor (DBB/SA) model. For the DBB/SA model, there appeared downward bends of SBDs toward the surface at a depth range of ～ 1 nm. C 1 s XPS profiles were then simulated from the simulated SBDs. Comparison of simulated C 1 s XPS profiles to the experimental ones showed that DBB/SA model reproduces the C 1 s XPS profiles properly. PEEM observation of a sample can be explained by the SBD based on the DBB/SA model. Mechanism of SC of CVD diamonds is discussed on the basis of these findings. It is suggested that the STD model combined with SBD of DBB/SA model explains the surface conductivity change due to environmental changes in actual cases of CVD diamond SC with the presence of surface E_F controlling defects.     

A single-crystal study of the electrochemically Li-ion intercalated spinel-type Li4Ti5O12

Single crystals of Li_4 + xTi₅O₁₂ were prepared by means of electrochemical Li-ion intercalation technique using parent Li₄Ti₅O₁₂ single crystals. The obtained Li_4 + xTi₅O₁₂ (x = 1.35) crystallizes in the cubic spinel-related type structure, space group Fd3?m, and lattice parameters of a = 8.346(2) Å and V = 581.3(5) Å³ and Z = 8. The Li-ion intercalated sites were successfully determined to be both the 8a and 16c sites by using the difference Fourier synthesis map. The structure was determined by single-crystal X-ray structure analysis and refined to the conventional value of R = 3.7% for 132 independent observed reflections. The chemical composition has been determined to be Li_5.35Ti₅O₁₂ from the result of site-population refinements. In addition, theoretical electron density distributions and total energy were calculated for three postulated compounds of “Li_4.5Ti_4.5O₁₂” and “Li_4.5 + xTi_4.5O₁₂” with x = 1.5 and 3.0.     

Optimization of ultrasound-assisted extraction of bioactive compounds from wild garlic (Allium ursinum L.)

Ultrasound-assisted extraction was used for extraction of bioactive compounds and for production of Allium ursinum liquid extract. The experiments were carried out according to tree level, four variables, face-centered cubic experimental design (FDC) combined with response surface methodology (RSM). Temperature (from 40 to 80 °C), ethanol concentration (from 30% to 70%), extraction time (from 40 to 80 min) and ultrasonic power (from 19.2 to 38.4 W/L) were investigated as independent variables in order to obtain the optimal conditions for extraction and to maximize the yield of total phenols (TP), flavonoids (TF) and antioxidant activity of obtained extracts. Experimental results were fitted to the second order polynomial model where multiple regression and analysis of variance were used to determine the fitness of the model and optimal condition for investigated responses. The predicted values of the TP (1.60 g GAE/100 g DW), TF (0.35 g CE/100 g DW), antioxidant activity, IC₅₀ (0.71 mg/ml) and EY (38.1%) were determined at the optimal conditions for ultrasound assisted extraction: 80 °C temperature, 70% ethanol, 79.8 min and 20.06 W/L ultrasonic power. The predicted results matched well with the experimental results obtained using optimal extraction conditions which validated the RSM model with a good correlation.