Short-range order analysis and some physical properties of InxSe1−x glasses

Bulk In_xSe_1−x (with x=5-25 at%) glasses were prepared using the melt-quench technique. Short range order(SRO) was examined by the X-ray diffraction using Cu(k_α) radiation in the wave vector interval 0.28≤k≤6.5 A⁰⁻¹.The SRO parameters have been obtained from the radial distribution function. The inter-atomic distance obtained from the first and second peak are r₁=0.263 and r₂=0.460 nm, which is equivalent In-Se and Se-Se bond length. The fundamental structural unit for the studied glasses is In₂Se₃ pyramid. Using the differential scanning calorimetry (DSC), the crystallization mechanism of In_xSe_1−x chalcogenide glass has been studied. The glass transition activation energy (E_g) is 289±0.3 kj/mol.There is a correlation amongst the glass forming ability, bond strength and the number of lone pair electrons. The utility of the Gibbs-Di Marzio relation was achieved by estimating T_g theoretically.     

Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study

The structural, electronic and elastic properties of TiC_xN_1−x, Zr_xNb_1−xC and HfC_xN_1−x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C₄₄ and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS.     

Hf1−xSixOy dielectric films deposited by UV-photo-induced chemical vapour deposition (UV-CVD)

Hf_1−xSi_xO_y is an attractive candidate material for high-k dielectrics. We report in this work the deposition of ultra-thin Hf_1−xSi_xO_y films (0.1 ≤ x ≥ 0.6) on silicon substrate at 450 °C by UV-photo-induced chemical vapour deposition (UV-CVD) using 222 nm excimer lamps. Silicon(IV) and hafnium(IV) organic compounds were used as the precursors. Films from around 5 to 40 nm in thickness with refractive indices from 1.782 to 1.870 were grown. The deposition rate was found to be of 6 nm/min at a temperature of 450 °C. The physical, interfacial and electrical properties of hafnium silicate (Hf_1−xSi_xO_y) thin films were investigated by using X-ray photoelectron spectroscopy, ellipsometry, FT-IR, C-V and I-V measurements. XRD showed that they were basically amorphous, while Fourier transform infrared spectroscopy (FT-IR), clearly revealed Hf-O-Si absorption in the photo-CVD deposited Hf_1−xSi_xO_y films. Surface and interfacial properties were analysed by TEM and XPS. It is found that carbon content in the films deposited by UV-CVD is very low and it also decreases with increasing Si/(Si + Hf) ratio, as low as about 1 at.% at the Si/(Si + Hf) ratio of 60 at.%.     

Theoretical investigation of the conduction and valence band offsets of GaAs1−x Nx/GaAs1−yNy heterointerfaces

Theoretical investigations of the conduction band offset (CBO) and valence band offset (VBO) of the relaxed and pseudo-morphically strained GaAs_1−xN_x/GaAs_1−yN_y heterointerfaces at various nitrogen concentrations (x and y) within the range 0-0.05 and along the [0 0 1] direction are performed by means of the model-solid theory combined with the empirical pseudopotential method under the virtual crystal approximation that takes into account the effects of the compositional disorder. It has been found that for y < x, the CBO and VBO have negative and positive signs, respectively, whereas the reverse is seen when y > x. The band gap of the GaAs_1−xN_x over layer falls completely inside the band gap of the substrate GaAs_1−yN_y and thus the alignment is of type I (straddling) for y < x. When y > x, the alignment remains of type I but in this case it is the band gap of the substrate GaAs_1−yN_y which is fully inside the band gap of the GaAs_1−xN_x over layer. Besides the CBO, the VBO and the relaxed/strained band gap of two particular cases: GaAs_1−xN_x/GaAs and GaAs_1−xN_x/GaAs_0.98N_0.02 heterointerfaces have been determined.     

Population analysis solution to hardness enhancement in TiCxN1−x

We investigated the hardness enhancement in titanium carbonitrides (TiC_xN_1−x) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC_xN_1−x (0.25<x<0.75) are all positive. The enhanced hardness for titanium carbonitrides is well explained by overlap population analysis. Intrinsic hardness of TiC_xN_1−x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data.     

First principles investigation of optical properties of zinc-blende AlxGa1−xAs1−yNy materials

We have performed a first-principle Full Potential Linearized Augmented Plane Waves calculation within the local density approximation (LDA) to the zinc-blende Al_xGa_1−xAs_1−yN_y to predict its optical properties as a function of N and Al mole fractions. The accurate calculations of electronic properties such as band structures and optical properties like refractive index, reflectivity and absorption coefficient of Al_xGa_1−xAs and Al_xGa_1−xAs_1−yN_y with x≤0.375 and y up to 4% are presented. Al_xGa_1−xAs on GaAs have a lattice mismatch less than 0.16% and the lattice constant of Al_xGa_1−xAs has a derivation parameter of 0.0113±0.0024. The band gap energies are calculated by LDA and the band anticrossing model using a matrix element of C_MN=2.32 and a N level of E_N=(1.625+0.069x) eV. The results show that Al_xGa_1−xAs can be very useful as a barrier layer in separate confinement heterostructure lasers and indicate that the best choice of x and y Al_xGa_1−xAs_1−yN_y could be an alternative to Al_xGa_1−xAs when utilized as active layers in quantum well lasers and high-efficiency solar cell structures.     

Magnetic studies of Hg1−xMnxS and Hg1−xMnxSe solid solutions

The magnetic susceptibility of Hg_1?xMn_xS and Hg_1?xMn_xSe solid solutions with 0.05 ≤x≤0.35 in the temperature range 1.2 K ≤ T ≤ 250 K is presented. The θ_p < 0 has been found. The critical temperature determined from the curve with two slopes is compared with the one obtained from EPR measurements. Two mechanisms of magnetic spin behaviour are considered.     

X-ray determination of the linear compressibilities of (SN)x

The linear compressibilities of (SN)_x have been determined up to 22 kbar using a hydrostatic-pressure X-ray cell: at 1 bar, k_a = 5.5;k_b = 2.2; k_c = 5.0; k_[201] = 3.8 —; all in units of 10^-12cm²/dyne. The results are compared with other chain-like solids and confirm the anisotropic three-dimensional bonding character of (SN)_x. Pressure dependence of the electrical conductivity is discussed.     

La solution solide Cr1−xRhxO2

A new solid solution Cr_1?x,Rh_xO₂ (0?x?1) has been prepared using oxidizing acids or ammonium perchlorate under pressure. The magnetic study suggests that chromium (IV) and rhodium (IV) are present in the structure at x ? 0.2 and chromium (V) and rhodium (III) at 0.2 < x ? 0.5. Forx > 0.5 increasing rhodium (IV) content gives rise to properties similar to those of RhO₂.     

Magnetocaloric effect of GdCo2−xAlx compounds

The structure, magnetic property and magnetocaloric effect of GdCo_2−xAl_x (x=0, 0.06, 0.12, 0.18, 0.24, 0.4) compounds have been investigated by X-ray diffraction (XRD) and magnetic measurement techniques. The experimental results show that the GdCo_2−xAl_x (x≤0.4) compounds are single phase with a Laves-phase MgCu₂-type structure. The Curie temperature T_c initially increases, and then decreases with increasing Al content. The maximum value of T_c, 418 K, is reached for the compound with x=0.06. The magnetic entropy change, which is determined from the temperature and field dependence of the magnetization by the Maxwell relation, decreases almost linearly with increasing Al content.     

Spin glass phase transition in Hg1−kMnkTe semimagnetic semiconductors

Low field interband Faraday rotation and a.c. magnetic susceptibility are investigated in Hg_1?kMn_kTe and Hg_1?k?xMn_kTe semimagnetic semiconductors (k?0.5). The spin glass phase transition is experimentally manifested by characteristic cusps in χ(T) and kinks in θ(T). The transition temperatures obtained from both types of experiments are well correlated which enable us to determine the phase diagram for Hg_1?kMn_kTe system. The spin glass phase transition occurs at low temperature in quaternary alloys than in Hg_1?kMn_kTe alloys with identical Mn composition. This implies that the antiferromagnetic interaction between Mn²⁺ ions due to the virtual valence to conduction band transitions plays a significant role in the mechanism responsible for the spin glass formation.     

Electrical property of HfOxNy-HfO2-HfOxNy sandwich-stack films

The effects of HfO_xN_y on the electrical property of HfO_xN_y-HfO₂-HfO_xN_y sandwich-stack (signed as SS) films were investigated. Excellent electrical performances were achieved in SS films, with a high dielectric constant of 16 and a low leakage current of ∼2 × 10⁻⁸ A/cm² at 1 MV/cm. Schottky (SK) emission and Frenkel-Poole (PF) emission are found to be the dominant mechanisms for the current conduction behavior. After a long time stress, the flat-band voltage shift in the SS film is much smaller than that in a pure HfO_xN_y film indicating fewer charge traps existed in the SS film. Based on the experiments, the new SS structure is more favorable for the improvement of electrical performances than a pure HfO_xN_y or HfO₂ structure.     

Properties of non-stoichiometric 0.935(K0.5+xNa0.5+x)NbO3-0.065LiSbO3 lead-free piezoelectric ceramics

0.935(K_0.5+xNa_0.5+x)NbO₃-0.065LiSbO₃ lead-free piezoelectric ceramics were prepared by normal sintering, and their piezoelectric and dielectric properties were investigated by varying the compensating amount x of alkaline elements (Na and K) addition. It was found that the crystal structure changed from tetragonal to orthorhombic with increasing x from −0.010 to 0.010. An MPB was tailored by optimizing the alkaline elements contents. Enhanced electrical and electromechanical responses of d₃₃=253 pC/N, k_p=0.47, k_t=0.45 and tanδ=0.027 were obtained in the ceramics with x=0.005. These excellent piezoelectric and electromechanical properties indicate that this system may be an attractive lead-free material for a wide range of electro-mechanical transducer applications.     

The exponential interaction in Rn

We prove that the Schwinger functions for the ultraviolet cut-off exponential interaction with euclidean measure exp {;?λ∫Λ:e^αξk(x):dx} dμ₀(ξ/ ∫ exp{?λ∫Λ:e^αξk(x):dx} dμ₀(ξ), λ > 0, converge as the ultraviolet cut-off is removed. The limits are the free Schwinger functions in the case of space-time dimension n ? 3. In the case n = 2 this holds for |α| sufficiently big, whereas for |α| < 2 √π, one has the well-known nontrivial Schwinger functions of the exponential interaction.     

Characterization of PbSe1−xTex thin films

The lead salts and their alloys are extremely interesting semiconductors due to their technological importance. The fabrication of devices with alloys of these compounds possessing detecting and lasing capabilities has been an important recent technological development. The high quality polycrystalline thin films of PbSe_1−xTe_x with variable composition (0≤x≤1) have been deposited onto ultra clean glass substrates by vacuum evaporation technique. As deposited films were annealed in vacuum at 350 K. The optical, electrical and structural properties of PbSe_1−xTe_x thin films have been examined. The optical constants (absorption coefficient and bandgap) of the films were determined by absorbance measurements in the wavelength range 2500-5000 nm using Fourier transform infrared spectrophotometer. The dc conductivity and activation energy of the films were measured in the temperature range 300-380 K. The X-ray diffraction patterns were used to determine the sample quality, crystal structure and lattice parameter of the films.     

Sn1−xBixO2 and Sn1−xTaxO2 (0≤x≤0.75): A first-principles study

The structural, elastic, electronic and optical (x=0) properties of doped Sn_1−xBi_xO₂ and Sn_1−xTa_xO₂ (0≤x≤0.75) are studied using the first-principles pseudopotential plane-wave method within the local density approximation. The independent elastic constants C_ij and other elastic parameters of these compounds have been calculated for the first time. The mechanical stability of the compounds with different doping concentrations has also been studied. The electronic band structure and density of states are calculated and the effect of doping on these properties is also analyzed. It is seen that the band gap of the undoped compound narrowed with dopant concentration, which disappeared for x=0.26 for Bi doping and 0.36 for Ta doping. The materials thus become conductive oxides through the change in the electronic properties of the compound for x≤0.75, which may be useful for potential application. The calculated optical properties, e.g. dielectric function, refractive index, absorption spectrum, loss-function, reflectivity and conductivity of the undoped SnO₂ in two polarization directions are compared with both previous calculations and measurements.     

Confined acoustic modes and spectral determination of network connectivity: Raman signatures of nanometric structure in g-GexSe1−x

Low-temperature Raman scattering results are presented on three glass compositions of Ge_xSe_1−x (15, 20, and 27 At. Ge%), and conciled with their reported structural data. The acoustic range is marked by the absence of Boson peak, and features discrete modes corresponding to nanometric dynamic aggregates. First sharp diffraction peak (FSDP) in structure factor S(k), due to Ge-Ge correlations brought about by shared Ge[Se_1/2]₄ tetrahedra medium-range structures, signifies 3D networking of Se-chains. A measure of volume-fraction of these entities determined from the FSDP area, and their number density ρ_MRS∝(k³Area)_FSDP is found to relate directly to the network connectivity, defined from optical Raman spectra in terms of the degree of cross-linking of Se-chains.     

Magnetic transitions in Ni1−xMox and Ni1−xWx disordered alloys

We present a mean-field study of the magnetic phase diagram of Ni_1−xMo_x and Ni_1−xW_x alloys. The pair energies that enter the internal energy part of the free energy are obtained from a first-principles calculation. We try to understand why spin-glass phase is not observed in these alloys.     

Raman characterization of Pb2Na1−xLaxNb5−xFexO15 and Pb0.5(5−x)LaxNb5−xFexO15 (0≤x≤1) solid solutions

The ferroelectric compounds Pb₂Na_1−xLa_xNb_5−xFe_xO₁₅ and Pb_0.5(5−x)La_xNb_5−xFe_xO₁₅ (0≤x≤1) with the tungsten bronze type structure have been investigated using Raman spectroscopy. The evolution of the spectra as a function of composition at room temperature is reported. In the frequency range 200-1000 cm⁻¹ three main A₁ phonons around 240 (υ₁), 630 (υ₂) and 816 (υ₃) cm⁻¹ were observed. The broadening of the Raman lines for high values of x originates from a significant structural disorder. This is in good agreement with the relaxor character of these compositions. The lowest-frequency part of the spectra, below 180 cm⁻¹, reveals a structural change in the studied solid solutions. The behaviour of the Raman shift of the υ₁ mode confirms that in Pb₂Na_1−xLa_xNb_5−xFe_xO₁₅, a clear anomaly occurs in the vicinity of x=0.4.     

Optimization of growth parameters for MOVPE-grown GaSb and Ga1−xInxSb

The triethylgallium/trimethylantimony (TEGa/TMSb) precursor combination was used for the metal-organic vapour phase epitaxial growth of GaSb at a growth temperature of 520 °C at atmospheric pressure. Trimethylindium was added in the case of Ga_1−xIn_xSb growth. The effects of group V flux to group III flux ratio (V/III ratio) on the crystallinity and optical properties of GaSb layers are reported. It has been observed from the crystalline quality and optical properties that nominal V/III ratios of values greater than unity are required for GaSb epitaxial layers grown at this temperature. It has also been shown that Ga_1−xIn_xSb can be grown using TEGa as a source of gallium species at atmospheric pressure. The relationship between Ga_1−xIn_xSb vapour composition and solid composition has been studied at a V/III ratio of 0.78.