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.     

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.     

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.     

Excitonic magnetic polaron dynamics of MBE grown CdTe/Cd1 − xMnxTe,Cd1 − xMnxTe/Cd1 − vMgyTe single quantum wells in magneti fields

Excitonic lifetimes in Cd_1 − xMn_Ue2Te, Cd_1 − xMg_xTe epilayers and CdTe/Cd_1 − xMn_xTe, Cd_1 − xMn_xTe/Cd_1 − vMg_yTe single quantum wells with different well widths and Mn, Mg compositions are investigated. The excitonic lifetimes are found to reduce drastically by applying external magnetic fields to samples with giant Zeeman splittings. The observed phenomenon is interpreted in terms of the PL decay time contribution from the long-life dark excitons which can convert to excitons for recombinations by a spin-flip process. We attribute the lifetime reduction to the depletion of dark excitons due to their crossing over the exciton energies for dipole allowed transitions in magnetic fields.     

The effect of compositional disorder on electronic band structure in GaxIn1 − xAsySb1 − yalloys lattice matched to GaSb

A pseudopotential formalism coupled with the virtual crystal approximation are applied to study the effect of compositional disorder upon electronic band structure of cubic Ga_xIn_1 − xAs_ySb_1 − yquarternary alloys lattice matched to GaSb. The effects of compositional variations are properly included in the calculations. Our theoretical results show that the compositional disorder plays an important role in the determination of the energy band structure of Ga_xIn_1 − xAs_ySb_1 − y/GaSb and that the bowing parameter is dominated by the group V-anion-based sublattice. Moreover, the absorption at the fundamental optical gaps is found to be direct within a whole range of the x composition.     

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.     

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.     

Calculation of electronic and optical properties of zinc blende GaP1 − xNx

In order to clarify the electronic properties of the ternary compound semiconductor GaPN, in a zinc-blende structure, a simple pseudopotential scheme (EPM), within an effective potential (VCA), is proposed. The effects of disorder and spin–orbit coupling are neglected. Various quantities, such as energy levels, charge densities, ionicity character, transverse effective charge, and refractive index are obtained for this alloy. Moreover, the crossover of the direct and indirect band gaps is predicted.     

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.     

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.     

Pressure and compositional dependence of electric conductivity in the (Mg1 − xFex)1 − δO (x = 0.01–0.40) solid-solution

(Mg_1 ? xFe_x)_1 ? δO (x = 0.01–0.43) single crystals (~ 8 mm in diameter) were made by a melt-growth method. Electrical conductivity measurements were carried out as functions of temperature and frequency by a complex impedance method under pressure (~ 43 GPa and ~ 673 K and at 0.1 MPa and ~ 1400 K). Our experimental results show a change in charge transport mechanism in the (Mg_1 ? xFe_x)_1 ? δO solid solution at high temperature. The temperature of inflection point of the slope in Arrhenius plots depend greatly on both composition and extrinsic factors of crystals. The low-temperature conduction mechanism in (Mg_1 ? xFe_x)_1 ? δO solid solution is small polaron. Pressure effect of the electric conductivity was observed and the conductivity increased to 0.5 at log scale of S/m with increasing pressure up to 43.4 GPa. The activation energy was decreased linearly with increasing pressure. Chemical composition and homogeneity of specimen rather than pressure greatly influence the electric conductivity. The activation energy of 2.37(4) eV for the (Mg_0.99Fe_0.01)_1 ? δO solid solution might correspond to a migration enthalpy of O ions through thermally formed defects. It is proposed that a possible dominant electrical conduction mechanism in ferropericlase under the lower mantle conditions, at least in the higher temperature region, is super ionic conduction.     

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.     

Nonlinear optical properties of CdxZn1 − xO films deposited with PLD technique

In this paper, the structural and optical properties of Cd_xZn_1 ? xO films were studied. The films were deposited with pulse laser deposition (PLD) technique. The Cd concentration changed in the range from x = 0 to 0.2. The structure of the films was characterized by atom force microscope (AFM) and X-ray diffraction (XRD). The nonlinear optical properties were investigated by Z-scan methods. The two-photon absorption (TPA) coefficient β_eff was measured. The β_eff value changes from 49.2 cm/GW to 116.5 cm/GW with the Cd concentration from 0 to 15%.     

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.     

Synthesis and characterization of (Pr0.75Sr0.25)1 − xCr0.5Mn0.5O3 − δ as anode for SOFCs

The complex perovskite (Pr_0.75Sr_0.25)_1 − xCr_0.5Mn_0.5O_3 − δ (PSCM) has been prepared and studied as possible anode material for high-temperature solid oxide fuel cells (SOFCs). PSCM exhibits GdFeO₃-type structure and is both physically and chemically compatible with the conventional YSZ electrolyte. The reduction of PSCM resulted in structural change from orthorhombic Pbnm to cubic Pm-3m. Selected area electron diffraction (SAED) analysis on the reduced phases indicated the presence of a √2 × √2 × 2 superlattice. The total conductivity values of ∼ 75% dense Pr_0.75Sr_0.25Cr_0.5Mn_0.5O_3 − δ at 900 °C in air and 5% H₂/Ar are 9.6 and 0.14 S cm^− 1 respectively. The conductivity of PSCM drops with decreasing Po₂ and is a p-type conductor at all studied Po₂. The average TEC of Pr_0.75Sr_0.25Cr_0.5Mn_0.5O_3 − δ is 9.3 × 10^− 6 K^− 1, in the temperature range of 100–900 °C and is close to that of YSZ electrolyte. The anode polarization resistance of PSCM in wet 5%H₂ is 1.31 Ω cm² at 910 °C and in wet CH₄ at 930 °C; the polarization resistance is 1.29 Ω cm². PSCM was unstable at 900 °C in unhumidified hydrogen. Cell performance measurements carried out using graded PSCM and La_0.8Sr_0.2MnO₃ as anode and cathode respectively yielded a maximum power density of 0.18 W cm^− 2 in wet 5%H₂/Ar at 910 °C and the corresponding current density was 0.44 A cm^− 2 at 0.4 V. The activation energy for the electrochemical cell operating in wet (3% H₂O) 5%H₂/Ar fuel is 85 kJ mol^− 1.     

The effect of In/N ratio on the optical quality and lasing threshold in GaxIn1 − xAs1 − yNy/GaAs laser structures

We present a review of published work concerning the effect of In and N compositions on the operation wavelength, optical quality and lasing threshold in Ga_xIn_1 − xAs_1 − yN_y/GaAs QW and double heterostructure lasers. We show that the emission wavelength in the range between 1.0 and 1.4 μ m can be obtained for a wide range of In and/or N concentrations. However, in most Fabry–Perot lasers and vertical cavity surface emitting lasers (VCSELs) reported in the literature, the threshold current density plotted as a function of the relative In/N composition (R =  (1  − x) / y) indicate a broad minima for 40  < R <  70, suggesting an optimum relative composition. We also present the results of our studies concerning the optical quality of Ga_xIn_1 − xAs_1 − yN_y/GaAs single quantum wells for R =  15. We show that the optical quality of GaInAsN can be improved while achieving a red shift in the PL spectra. This is unlike the results obtained by rapid thermal annealing or conventional annealing, which are widely employed as post-growth treatment techniques, where any increase in the PL intensity is almost always accompanied by an undesired blue shift.     

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.     

Impedance spectroscopy and piezoresponse force microscopy analysis of lead-free (1 − x) K0.5Na0.5NbO3 − xLiNbO3 ceramics

(1 ? x) K_0.5Na_0.5NbO₃ ? xLiNbO₃ (where x = 0.0, 5.0, 5.5, 6.0, and 6.5 wt.%) (KNLN) perovskite structured ferroelectric ceramics were prepared by the solid-state reaction method. X-ray diffraction patterns indicate that single phase was formed for pure KNN while a small amount of second phase (K₆Li₄Nb₁₀O₃₀, ～3%) was present in LN doped KNN ceramics. Phase analysis indicated the change in the crystal structure from orthorhombic to tetragonal with increase in LN content. The electrical behavior of the ceramics was studied by impedance spectroscopy technique in the high temperature range. Impedance analysis was performed using an equivalent circuit model. The impedance response in pure KNN and KNLN ceramics could be deconvoluted into two contributions, associated with the bulk (grains) and the grain boundaries. Activation energies for conductivity were found to be strongly frequency dependent. The activation energy obtained from dielectric relaxation data was attributed to oxygen vacancies. From PFM we found that the composition with 6.5 wt.% LN displays stronger piezocontrast as compared to pure KNN implying an evidence of a pronounced piezoelectric coefficient.     

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.     

Temperature dependence of excitonic transitions in AlxGa1 − xAs/GaAs quantum wells

The temperature dependence of excitonic transitions in double quantum well heterostructures in the temperature range of 2–300 K were investigated. A crossing between excitonic transition experimental curves as a function of temperature in quantum wells of the same thickness and different barrier height is observed. The influence of the barrier height on the temperature dependence of excitonic states in the quantum wells is analyzed.