Electronic structure of CuClxBr1 − x,CuClxI1 − xand CuBrxI1 − xalloys

In this work, the electronic structure and disorder effects in copper halides alloys are studied by means of the full potential linearized augmented plane wave (FLAPW) method. The calculated bowing parameter shows that the main contribution is due to the relaxation effects, though the charge transfer remains relatively significant, while the volume deformation contribution is negligible. The total bowing is found to be small in the three studied alloys. Results agree well with experimental and available theoretical works.     

Modification of B-site doping of perovskite LaxSr1 − xFe1 − y−zCoyCrzO3 − δ oxide by Mg2+ ion

Co-doping B-site of perovskite oxide La_xSr_1 ? xCo_yFe_1 ? yO_3 ? δ (LSCFO) with Cr⁶⁺ and Mg²⁺ ions has been attempted in this research for revamping chemical stability and oxygen ionic conductivity of this mixed conducting oxide. It is known that partial substitution for B-site cations of LSCFO by Cr gives rise to a significant improvement on chemical and thermal stability of the perovskite oxide. On the basis of this doped structure, introduction of an immaterial dose of Mg²⁺ ion into its B-site results in a microstructure consisting of smaller grains with higher density than its precursor. Furthermore, the resulting perovskite oxide La_0.19Sr_0.8Fe_0.69Co_0.1Cr_0.2 Mg_0.01O_3 ? δ (LSFCCMO) displays higher O^2? conductivity than the solely Cr-doped LSCFO besides the improved chemical stability against reduction in 5% CH₄/He stream at 850 °C. A detailed examination of the oxidation states of B-site transition metal ions by XPS has also been conducted as a part of structural characterizations of LSFCCMO. The assessment of relative O^2? conductivity shows that the grain boundary area plays a more important role than the bulk phase in facilitating ion transport, but with comparable boundary areas the higher densification level is favorable.     

Predictions of the bonding properties inCd1 − xZnxTe

The electronic, optical and elastic properties of the ternary II–VI semiconductor alloys Cd_1 − x Zn _xTe are calculated by thesp³s ^*  semi-empirical tight-binding theory and the bond-orbital model. We found a nonlinear decrease of the transverse effective charge and refractive index and a nonlinear increase of the bandgap and elastic constants with increasing Zn composition x. For all these behaviours, the corresponding bowing factors are predicted. The results are compared with previous theoretical estimates and experiments.     

Effect of Eu dopant concentration in SrCe1 − xEuxO3 − δ on ambipolar conductivity

The europium dopant concentration in strontium cerate was studied to achieve maximum hydrogen permeation. In order to determine high ambipolar conductivity, total conductivity and open circuit potential measurements were performed. Among the three different compositions of Eu-doped SrCe_1 ? xEu_xO_3 ? δ (x = 0.1, 0.15 and 0.2) studied, SrCe_0.9Eu_0.1O_3 ? δ showed highest total conductivity between 600 °C and 900 °C. However, transference number measurements showed increasing electronic conductivity with increasing dopant concentration and a stronger temperature dependence for electronic conduction. Therefore, the highest ambipolar conductivity was obtained over the compositional range from SrCe_0.85Eu_0.15O_3 ? δ to SrCe_0.8Eu_0.2O_3 ? δ depending on temperature. Finally, the hydrogen permeation flux was calculated based on the ambipolar conductivity and compared with experimental results.     

Passivation effect of allylamine molecule on the electronic structure of a Si(001) − (2 × 1) surface

The chemisorption of the allylamine molecule, which contains two functional groups (ethenyl and hydroxyl), on a Si(001) ? (2 × 1) surface was studied using density functional theory (ab-initio DFT) based on the pseudopotential approach. In particular, we focused on the determination of the most stable position of the CC double bond in the ethenyl group and observation of the passivation effect of allylamine on the electronic structure of the clean Si(001) ? (2 × 1) phase. For this purpose, all of the possible interaction mechanisms occurring at the interface were considered: (i) dissociative bonding where the CC bond is parallel to the silicon surface, (ii) dissociative bonding where the CC bond is perpendicular to the silicon surface, and (iii) the [2 + 2] CC cycloaddition reaction. From our total energy calculations, it was found that the bifunctional allylamine molecule attached to the Si(001) ? (2 × 1) surface through the amino functional group, by breaking the N–H bond and forming a Si–H bond and Si–NHCH2CHCH2 surface fragments. During this process, the ethenyl functional group remains intact, and so can be potentially used as an extra reactive site for additional chemical interactions. In addition to these findings, the nudged elastic band method (NEB) calculations related with the reaction paths showed that the parallel position of the CC bond with respect to the surface of the substrate is more favorable. In order to see the influence of the chemisorbed allylamine molecule on the surface states of the clean Si(001) – (2 × 1), we also plotted the density of states (DOS), in which it is seen that the clean Si(001) – (2 × 1) surface was passivated by the adsorption of allylamine.     

On the superconductivity and structural properties of YBa2Cu3 − xCdxO7 − y

A series of superconducting cuprates with the nominal composition YBa₂Cu_3 − xCd_xO_7 − yand the effect of Cd substitution on Cu sites in this compound is presented. X-ray powder diffraction patterns for these cadmium cuprates with reduced diamagnetism indicate an orthorhombic unit cell like-perovskite structure for (0 ≤ x ≤ 0.15), while for higher Cd concentration, i.e.x = 1.0 the material is polyphasic. The observed superconducting transition temperature of the samples is nearly the same ([formula] K), except for (x = 1.0) whereT_cdrops to 72 K and a transition from metallic to semiconducting behavior of the normal state of the resistivity is observed. Such a decrease inT_cfor higher Cd concentration could be attributed to the presence of the green phase in this composition.     

Radiation stability of M1 − xPrxF2 + x (M = Ca,Sr, Ba) crystals

The radiation stability of the mixed crystals M_1 ? xR_xF_2 + x (M = Ca, Sr, Ba) depends on types of the alkaline-earth and rare-earth ions. Different to Eu- and Ce-containing systems, M_1 ? xPr_xF_2 + x solid solutions have a low radiation resistance, which may be associated with hole trapping on praseodymium ion according to the reaction Pr³⁺ → Pr⁴⁺ which is typical for praseodymium. The coloration efficiency of M_1 ? xPr_xF_2 + x crystals grows in the row Ca → Sr → Ba, which is explained satisfactorily within the model of rare-earth clusters, the structure of which is determined by the ratio of the base alkaline-earth cation to the praseodymium ion radii.     

Coverage dependence of glycine adsorption on the Ge(100) − 2 × 1 surface

A combination of infrared spectroscopy, X-ray photoelectron spectroscopy and density functional theory has been used to investigate the adsorption behavior of glycine at the Ge(100) ? 2 × 1 surface under ultrahigh vacuum conditions. Comparison of experimental and simulated IR spectra indicates that at 310 K, glycine adsorbs on Ge(100) ? 2 × 1 via O–H dissociation, with some fraction of the products also forming an N dative bond to a neighboring germanium atom. O–Ge dative bonding is not observed. As coverage increases, the surface concentration of the monodentate O–H dissociated adduct increases, while that of the N dative-bonded species appears constant. XPS data support and clarify the IR findings and reveal new insights, including the presence at higher coverage of a minor product that has undergone dual O–H and N–H dissociation. These findings are supported by the calculated energy diagrams, which indicate that the reaction of a glycine molecule on the Ge(100) ? 2 × 1 surface via O–H dissociation and interdimer N dative bonding is both kinetically and thermodynamically favorable and that N–H dissociation of this adduct is feasible at room temperature given incomplete thermal accommodation along the reaction pathway.     

Study of interaction through dielectrics: Behavior of − OH group molecules from 10 MHz to 20 GHz

The complex permittivity spectra for tert-butyl alcohol (TB) with 2-propanol (2P) were determined over the frequency range of 10 MHz to 20 GHz using the time domain reflectometry (TDR) in the temperature range 25 °C to 55 °C for 11 different concentrations of the system. The static dielectric constant (ε₀) and relaxation time (τ) have been determined these spectra using the Debye model. Excess properties and Kirkwood correlation factor of the mixtures have been determined. The excess permittivity is found to be positive in the tert-butyl alcohol rich region and negative in the 2-propanol rich region. However, the excess inverse relaxation time has different trend. The static dielectric constants for the mixtures have also been fitted with the modified Bruggeman model by assuming an additional parameter in the model. It appears that structure of the TB–2P dimer in the TB rich region favors parallel dipole orientation, whereas in the 2P rich region, it favors antiparallel orientation.     

Calculation of the optical and electronic properties of the zinc-blende alloy Zn1 − xMgxSe

In order to clarify the electronic and optical properties of wide-energy gap zinc-blende structures ZnSe, MgSe and their alloys (ZnSe)_1 − x(MgSe)_x, a simple pseudo-potential scheme (EPM) within an effective potential, the virtual crystal approximation (VCA) which incorporates compositional disorder as an effective potential, is presented. Various quantities, including the fundamental band gap, the energies of several optical gaps, charge densities, ionicity character, transverse effective charge, and refractive index are obtained for this alloy.     

The miscibility of CuxAg1 − xI using a Tersoff potential

Simulation methods have been used to study the miscibility ofCu_xAg_1 − xI based on a Tersoff potential. Monte Carlo calculations show that Cu_xAg_1 − xI is a complete solid solution. This result agrees well with experiments using NMR and X-ray diffractions methods. Structural, elastic and thermodynamic properties are also predicted at 0.25, 0.5 and 0.75 using molecular dynamics simulations.     

Performance evaluation of 64 × 10 Gbps and 96 × 10 Gbps DWDM system with hybrid optical amplifier for different modulation formats

In this paper, we investigated the performance of multi terabits DWDM system consisting of hybrid optical amplifier RAMAN-EDFA for different data format such as non-return to zero (NRZ), return to zero (RZ) and differential phase shift keying (DPSK). We find that in 64 × 10 and 96 × 10 Gbps, RZ is more adversely affected by nonlinearities, where as NRZ and DPSK is more affected by dispersion. We further show that RZ provide good quality factor (13.88 dB and 15.93 dB for 64 and 96 channels), less eye closure (2.609 dB and 3.191 dB for 64 and 96 channels) and acceptable bit error rate (3.89 × 10⁸ and 1.24 × 10⁹ for 64 and 96 channels) at the respective distance as compare to other existing modulation format. We further investigated the maximum single span distance covered by using existing data formats.     

Haven Correlation Parameter for Diffusion of Fluorine in Superionic Conductors La1 – ySryF3 – y

Physics of the Solid State - The processes of electric charge transfer (conductivity) and mass transfer (diffusion) in La1 ‒ ySryF3 – y superionic...     

Ga-induced restructuring of Si(5 5 12) − 2 × 1 reconstructed surface at room temperature

Motivated by the need to form 1D-nanostructured dopants on silicon surfaces, we have attempted to grow Ga on the high index Si(5 5 12) surface which has a highly trenched (1D) morphology. The evolution of the interface with Ga adsorption in the monolayer regime has been probed by in situ AES, LEED and EELS. Controlling the kinetics by changing the Ga flux rates shows an interesting difference in the 1.0 to 1.5 ML region. The low flux rate (0.03 ML/minute) results in a Frank van der Merwe (layer by layer) growth mode up to 2 ML, while the higher flux rate (0.1 ML/minute) shows a transient island formation after the completion of 1 ML. The low rate shows the formation of 2 × (3 3 7) and (2 2 5) superstructures, while only the 2 × (3 3 7) is observed in a wide coverage range for the higher rate. The results demonstrate the ability to kinetically control the surface phases with different electronic properties of this technologically important interface.     

Selective adsorption of coronene on Si(1 1 1)-(7 × 7)

The adsorption of coronene (C₂₄H₁₂) on the Si(1 1 1)-(7 × 7) surface is studied using scanning tunneling microscopy (STM). Upon room temperature submonolayer deposition, we find that the coronene molecules preferentially adsorb on the unfaulted half of the 7 × 7 unit cell. Molecules adsorbed on different sites can be induced to move to the preferential sites by the action of the tip in repeated image scans. Imaging of the molecules is strongly bias dependent, and also critically depends on the adsorption site. We analyze the results in terms of differential bonding strength for the different adsorption sites and we identify those substrate atoms which participate in the bonding with the molecule.     

Synthesis and electrical properties of nanocrystalline Ca1 − xEuxMnO3 ± δ (0.1 ≤ x ≤ 0.4) powders prepared at low temperature using citrate gel method

Nanopowders of Ca_1 − xEu_xMnO₃ (0.1 ≤ x ≤ 0.4) manganites were synthesized as a single phase using the auto gel-combustion method. The citrate method shows to be simple and appropriate to obtain single phases avoiding segregation or contamination. The Ca_1 − xEu_xMnO₃ system has been synthesized at 800 °C during 18 h, against the conventional method of mixing oxides used to obtain these materials at higher temperatures of synthesis. The formation reaction was monitored by X-ray diffraction (XRD) analysis and an infrared absorption technique (FTIR). The polycrystalline powders are characterised by nanometric particle size, ∼ 48 nm as determined from X-ray line broadening analysis using the Scherrer equation. Morphological analysis of the powders, using the scanning electron microscope (SEM), revealed that all phases are homogeneous and the europium-substituted samples exhibit a significant decrease in the grain size when compared with the undoped samples. The structure refinement by using the Rietveld method indicates that the partial calcium substitution by europium (for x ≥ 0.3) modifies the orthorhombic structure of the CaMnO₃ perovskite towards a monoclinic phase. All manganites show two active IR vibrational modes around 400 and 600 cm^− 1. The high temperature dependence of electrical resistivity (between 25 and 600 °C) allows us to conclude that all the samples exhibit a semiconductor behaviour and the europium causes a decrease in the electrical resistivity by more than one order of magnitude. The results can be well attributed to the Mn⁴⁺/Mn³⁺ ratio.     

Segregation at the surfaces of CuxPd1 − x alloys in the presence of adsorbed S

The influence of adsorbed S on surface segregation in Cu_xPd_1 ? x alloys (S/Cu_xPd_1 ? x) was characterized over a wide range of bulk alloy compositions (x = 0.05 to 0.95) using high-throughput Composition Spread Alloy Film (CSAF) sample libraries. Top-surface and near-surface compositions of the CSAFs were measured as functions of bulk Cu composition, x, and temperature using spatially resolved low energy ion scattering spectroscopy (LEISS) and X-ray photoemission spectroscopy (XPS). Preferential segregation of Cu to the top-surface of the S/Cu_xPd_1 ? x CSAF was observed at all bulk compositions, x, but the extent of Cu segregation to the S/Cu_xPd_1 ? x surface was lower than the Cu segregation to the surface of a clean Cu_xPd_1 ? x CSAF, clear evidence of an S-induced “segregation reversal.” The Langmuir–McLean formulation of the Gibbs isotherm was used to estimate the enthalpy and entropy of Cu segregation to the top-surface, ΔH_seg(x) and ΔS_seg(x), at saturation sulfur coverages. While Cu segregation to the top-surface of the clean Cu_xPd_1 ? x is exothermic (ΔH_seg < 0) for all bulk Cu compositions, it is endothermic (ΔH_seg > 0) for S/Cu_xPd_1 ? x. Segregation to the S/Cu_xPd_1 ? x surface is driven by entropy. Changes in segregation patterns that occur upon adsorption of S onto Cu_xPd_1 ? x appear to be related to formation of energetically favored PdS bonds at the surface, which counterbalance the enthalpic driving forces for Cu segregation to the clean surface.     

Interaction of Ag with the Si(1 1 1)1 × 1–H surface

Synchrotron radiation based photoemission spectroscopy (SRPES) and low energy electron diffraction (LEED) are used to study the interaction between Ag atoms and the Si(1 1 1)1 × 1–H surface. At an Ag coverage of 0.063 monolayers (ML) on the Si(1 1 1)1 × 1–H surface, the Si 2p component corresponding to Si–H bonds decreases, and an additional Si 2p component appears which shifts to a lower binding energy by 109 meV with respect to the Si bulk peak. The new Si 2p component is also observed for 0.25 ML Ag on the Si(1 1 1)7 × 7 surface. These findings suggest that Ag atoms replace the H atoms of the Si(1 1 1)1 × 1–H surface and form direct Ag–Si bonds. Contrary to the widely accepted view that there is no chemical interaction between Ag particles and the H-passivated Si surface, these results are in good agreement with recent first-principles calculations.     

Tuneability of Sm(1 − x)CexFeO3 ± λ perovskites: Thermal stability and electrical conductivity

Trimetallic perovskite oxides, Sm_(1 ? x)Ce_xFeO_3 ± λ (x = 0–0.05), were prepared by thermal decomposition of amorphous citrate precursors followed by calcinations. The material properties of the substituted perovskites were characterized by X-ray diffraction (XRD), X-ray florescence spectroscopy (XRF), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The doped materials exhibited a single perovskite phase in air up to 1350 °C and have specific surface areas in the range of 2.696–8.665 m²/g. In reducing atmosphere (5%v/vH₂/N₂), the unsubstituted perovskite (x = 0) decomposed into two phases while the ceria stabilized materials (x = 0.01, x = 0.03, x = 0.05) remained in a single phase as revealed by XRD analysis. Their conductivities were measured by the four point probe method in air and in dilute hydrogen (5%v/vH₂/N₂) separately. The ceria substituted materials show increased stability versus reduction and phase separation for a wide temperature range (up to 1000 °C). Although undoped SmFeO₃ has higher conductivity under oxidizing conditions than ceria doped SmFeO₃ due its p-type nature, the situation is reversed under reducing conditions. The ceria substituted perovskites (Sm_(1 ? x)Ce_xFeO_3 ± λ, x = 0–0.05) showed higher conductivity in reducing than in oxidizing conditions, suggesting that ceria doping at the A-site has changed the SmFeO₃ from p-type to n-type semi-conducting behavior.     

Band structure of a cylindrical GaAs/AlxGa1 − xAs superwire

We investigate the existence of a band structure in GaAs/Al_xGa_1 − xsuperlattices with cylindrical symmetry, namely GaAs/Al_xGa_1 − xAs cylindrical superwires. These systems consists of a large number of concentric GaAs and Al_xGa_1 − xAs alternate cylindrical shells around a central GaAs cylindrical wire. Despite the radial configuration (that breaks the translational symmetry) and the electron confinement in the central three-dimensional well, a band structure can emerge depending on the number and thickness of the cylindrical shells.