Variations in first principles calculated defect energies in GaAs and their effect on practical predictions

There is an abundant literature on calculations of formation and ionization energies of point defects in GaAs. Since most of these energies, especially the formation energies, are difficult to measure, the calculations are primary means of obtaining their values. However, based on the assumptions of the calculations, the reported values differ greatly among the various calculations. In this paper we discuss the sources of errors and their impact on practical predictions valuable in GaAs device fabrication. In particular, we have compared a large set of computed energies and selected the most appropriate values. Then, in the context of GaAs material quality, we investigated the impact of errors in calculation of formation energies on the performance of the GaAs substrate for device fabrication. We find that in spite of the errors inherent in ab initio calculations, it is possible to correctly predict the behaviour of GaAs substrate.     

Optical properties of lead-bismuth cuprous glasses

The optical transmission and absorption spectra in UV- VIS were recorded in the wavelength range 350–800 nm for different glass compositions in the system (CuO) _x (PbO) ₅₀−x(Bi₂O₃)₅₀ (x = 2.5, 5.0, 7.5, 10.0, 12.5, 15.0, 20.0). Absorption coefficient (α), optical energy gap (E_opt), refractive index (n_D), optical dielectric constant (ε′_∞), measure of extent of band tailing (ΔE), constant (β) and ratio of carrier concentration to the effective mass (N/m*) have been reported. The effects of compositions of glasses on these parameters have been discussed. It has been indicated that a small compositional modification of the glasses lead to an important change in all the optical properties including non-linear behaviour. The optical parameters were found to be almost the same for different glasses in the same family.     

Volume variation of Gruneisen parameters offcc transition metals

The volume variation of the Gruneisen parameters of tenfcc transition metals, up to 40% compression, has been studied on the basis of a model approach proposed by Antonovet al. The results are reasonably good for six metals except for Rh, Ag, Au and Ni when compared with available experimental and other theoretical values. The model requires an appropriate modification for Rh, Ag, Au and Ni.     

Potentiometric study of polyaniline film synthesized with various dopants and composite-dopant: A comparative study

The potentiometric study of polyaniline (PANI) film synthesized with dopants viz. polyvinyl sulfonic acid (PVS),p-toluene sulfonic acid (p TS), dodecyl benzene sulfonic acid (DBS) and composite-dopants viz. PVS-p TS and PVS-DBS, has been carried out. The synthesized PANI films were characterized by electrochemical technique, UV-visible spectroscopy, Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM) and conductivity measurement. It was found that the PANI doped with PVS gives good electrochemical properties, conductivity as well as surface morphology as compared to p TS and DBS, whereas in composite dopants the PANI doped with PVS-pTS gives good polymer matrix as compared to PVS-DBS.     

Studies on poly (hydroxy alkanoates)/(ethylcellulose) blends

Biodegradable polymers represent one of the most significant area of research today. Among these polymers, poly (β-hydroxy butyrate co β′-hydroxy valerate) i.e. PHBV have received special attention because of their unique combination of properties. They are perfectly biocompatible, biodegradable polymers and can be processed by any conventional technique. In the present study an attempt has been made to develop the biodegradable blends of PHBV by blending them with ethyl cellulose (EC). Ethyl cellulose has been selected to monitor the biodegradation rate of PHBV and also for making the blends cost effective. The blends are thoroughly characterized for their compatibility, by the measurement of viscosity of blends and through FT-IR. Various applications of PHBV/EC blend in agriculture and pharmaceutical industries are being explored. Paper presented at the 5th IUMRS ICA98, October 1998, Bangalore.     

Preparation of Sm-Ru bimetallic alloy films on Ru(0001) surface by vapour-deposition and annealing

Sm-Ru intermetallic surface alloy films were prepared by vacuum deposition and annealing of rare earth Sm on single crystal Ru(0001) surface. The Ru 3 d and Sm 3 d core level spectra clearly show the formation of surface alloy layers. XPS measurements on surface alloy film revealed an induced peak in the Ru 3 d region at lower binding energy by 1 eV compared to the bulk Ru (elemental) suggesting an electronic effect of alloying and Sm-Ru bond formation. The Sm 3 d _5/2 photoemission peak of Sm film consists of strong features characteristic of Sm(II) with electron configuration 4 f ⁶ (5 d 6 s ) ² and Sm(III) with electron configuration 4 f ⁵ (5 d 6 s ) ³ .It is observed that the Sm(II) feature decreases in intensity upon alloy formation with surface Ru atoms. Oxidation of these films with carbon monoxide indicates alloy breakdown due to the oxidation of Sm atoms selectively. Alloy oxidation also shows a clear shift of Sm 3 d _5/2 feature.     

An effective treatment approach of DPP-IV inhibitor encapsulated polymeric nanoparticles conjugated with anti-CD-4 mAb for type 1 diabetes

Nanotechnology based biomedical approaches and surface modification techniques made it easier for targeting specific site and improving the treatment efficacy. The present study reports on targeted polymeric nanoparticles conjugated with antibody as a site-specific carrier system for effective treatment of type 1 diabetes. Sitagliptin (SP)-loaded Poly (lactic-co-glycolic acid) (PLGA) nanoparticles (NP) were prepared by nanoprecipitation cum solvent evaporation method and were characterized in terms of morphology, size, surface charge, and entrapment efficiency. Optimized batch demonstrated a particle size of 105.24?nm, with significant entrapment efficacy. In vitro release studies exhibited a controlled release pattern of 67.76?±?1.30% in 24?h, and a maximum of 96.59?±?1.26% at the end of 48?h. Thiol groups were introduced on the surface of SP-NPs whose concentration on SP-NPs was 27?±?2.6?mmol/mol PLGA-NPs, anti-CD4 antibody clone Q4120 was conjugated to the thiolated SP-NPs via a sulfo-MBS cross-linker, ～70% conjugation was observed. The in vitro cytotoxicity studies performed on RIN-5?F cells for mAb-SP-NPs presented an IC₅₀ of 76?µg/mL, and the insulin release assay had revealed an increased release at 5.15?±?0.16?IU/mL. The results indicate that mAb-SP-NPs allowed a controlled release of SP and thereby produced insulin levels comparable with control. Therefore, mAb-SP-NPs system appears to be effective in the treatment of auto immune diabetes, subject to further analysis.     

Effect of zirconium addition on the recrystallization behaviour of a commercial Al-Cu-Mg alloy

It is well known that the second phase particles have an effect on recrystallization and grain growth behaviour of an alloy. Particularly the bimodal distribution of second phase particles has an effect which is opposite in sense where coarse second phase particles (> 1 μm) stimulate nucleation while fine particles exhibit Zener drag. In the literature, the effect of zirconium addition to aluminium alloys has been well documented in order to produce superplasticity by giving ultra fine grain size to the alloy. Addition of zirconium produces Al ₃ Zr particles which pin the grain boundaries during recrystallization and grain growth. In the present work, zirconium was added to a commercial Al-Cu-Mg alloy and by heat treatment Al ₃ Zr particles were precipitated and after forging, the grain size was an order of magnitude lower than the alloy without zirconium. Transmission electron microscopy was employed to characterize the second phase particles, i.e. Al ₃ Zr particles and found to be rod shaped and identified to be cubic ordered L 1 ₂ phase with a lattice parameter of 0.408 nm. Further, it was observed that fine (100 nm) Al ₃ Zr particles promote only continuous recrystallization which is polygonization of subgrains and subgrain growth. It was found that the fine dispersion of Al ₃ Zr particles inhibits both recrystallization and grain growth in the commercial Al-Cu-Mg alloy.     

A study of ultrasonic velocity and attenuation on polycrystalline Ni-Zn ferrites

Polycrystalline NiZn ferrites with different grain sizes (1.2 (Am to 10.2 (Am) were prepared by the usual ceramic method. The magnetic properties were measured at room temperature. The ultrasonic velocity and attenuation were measured on Ni-Zn ferrite by using the pulse transmission method at 1 MHz, in the temperature range 300–600 K. The velocity was found to be slightly sample dependent at room temperature and decreased with increasing temperature, except near the Curie temperature, T _c ,where a small anomaly was observed. The longitudinal attenuation (α ₁ )at room temperature was found to be more sample dependent. The temperature variation of ultrasonic longitudinal attenuation exhibited a broad maximum around 400 K and a sharp maximum just below Curie temperature ( T _c ).The above observations were carried out in the demagnetized state. The application of a 380 mT magnetic field allowed us to reach the saturated state of the sample at all the measuring temperatures. The anomaly observed in the thermal variation of velocities (longitudinal and transverse) and attenuation has been qualitatively explained with the help of the temperature variation of the magneto-crystalline anisotropy constant.     

Total energy calculation of perovskite,BaTiO<Subscript>3</Subscript>, by self-consistent tight binding method

We present results of numerical computation on some characteristics of BaTiO3 such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3 d on titanium and 2 p orbital on oxygen states, we also include weak hybridization between the Ba 6 s and O 2 p tates. The results are compared with those of other more sophisticated methods.     

Optical properties of samarium doped zinc-tellurite glasses

Glasses with the composition, (Sm₂ O ₃) _x (ZnO)_(40-x)(TeO ₂)₍₆₀₎, were prepared by conventional melt quenching method. The density, molar volume, and optical energy band gap of these glasses have been measured. The refractive index, molar refraction and polarizability of oxide ion have been calculated by using Lorentz-Lorentz relations. Optical absorption spectra of these glasses were recorded in the range 300–700 nm at room temperature. The oxide ion polarizabilities deduced from two different quantities, viz. refractive index and optical energy band gap, agree well compared with other glasses. The nonlinear variation of the above optical parameters with respect to samarium dopant has been explained.     

Oscillatory interlayer magnetic coupling and induced magnetism in Fe/Nb multilayers

We present an ab initio calculation of interlayer magnetic coupling for Fe/Nb multilayers using the self-consistent full-potential linearized augmented-plane-wave (FLAPW) method. For this calculation, we have constructed supercells consisting of bcc Fe and Nb multilayers in Fe/Nb/Fe sandwich geometry stacked along (001) direction. In the supercells two Fe layers are separated by Nb layers ranging from 1 to 11 layers. We have calculated the total energy of the system as a function of Nb spacer layer thickness. For each spacer layer thickness, we have done three calculations corresponding to para, ferro and antiferromagnetic ordering of Fe atoms. The interlayer magnetic coupling is obtained from the energy difference of the systems in which Fe layers are antiferromagnetically and ferromagnetically ordered. We find that the interlayer magnetic coupling oscillates with increasing Nb spacer thickness in agreement with the experimental results. The induced magnetic moment is also found to be oscillating with increasing Nb spacer layer thickness.     

Fine structure at the diffusion welded interface of Fe3Al/Q235 dissimilar materials

The interface of Fe ₃ Al/Q235 dissimilar materials joint, which was made by vacuum diffusion welding, combines excellently. There are Fe ₃ Al, FeAl phases and α-Fe (Al) solid solution at the interface of Fe ₃ Al/Q235. Aluminum content decreases from 28% to 1.5% and corresponding phase changes from Fe ₃ Al with DO ₃ type body centred cubic bcc structure to α-Fe (Al) solid solution with B2 type bcc structure. All phases are present in sub-grain structure level and there is no obvious brittle phases or micro-defects such as pores and cracks at the interface of Fe ₃ Al/Q235 diffusion joint.     

Estimation of CE-CVM energy parameters from miscibility gap data

The powerful framework of cluster expansion- cluster variation methods (CE- CVM) expresses alloy free energy in terms of energy (model) parameters, macroscopic variables (composition and temperature) and microscopic variables (correlation functions). A simultaneous optimization of thermodynamic and phase equilibria data using CE- CVM is critically dependent on giving good initial values of energy parameters, macroscopic and microscopic variables, respectively. No standard method for obtaining the initial values of the energy parameters is available in literature. As a starting point, a method has been devised to estimate the values of energy parameters from consolute point (miscibility gap maximum) data. Empirical relations among energy parameters, temperature (T _c), composition (x _c) andd ² T/dx² at the consolute point, have been developed using CE- CVM free energy functions for bcc and fcc structures in the tetrahedron and tetrahedronoctahedron approximations, respectively. Thus from the observed data ofT _c,x _c andd ² T/dx² in the above relations, good initial values of energy parameters can be obtained. Further, a necessary modification to the classical NR method for solving simultaneous nonlinear/transcendental equations with a double root in one variable and a simple root in the other has been presented.     

Spectroscopic investigations of Cu2+ in Li2O-Na2O-B2O3-Bi2O3 glasses

Pure and copper doped glasses with composition,x Li ₂ O-(40-x)Na ₂ O-50B ₂ O ₃-10Bi ₂ O ₃,have been prepared over the range 0 ≤ x ≤ 40. The electron paramagnetic resonance (EPR) spectra of Cu²⁺ ions of these glasses have been recorded in the X-band at room temperature. Spin Hamiltonian parameters have been calculated. The molecular bonding coefficients, α² and β², have been calculated by recording the optical absorption spectra in the wavelength range 200–1200 nm. It has been observed that the site symmetry around Cu²⁺ ions is tetragonally distorted octahedral. The density and glass transition temperature variation with alkali content shows non-linear behaviour. The IR studies show that the glassy system contains BO₃ and BO₄ units in the disordered manner.     

Theoretical study of superconductivity in MgB2 and its alloys

Using density-functional-based methods, we have studied the fully-relaxed, fulltronic structure of the newly discovered superconductor, MgB ₂, and BeB₂, NaB₂ and AlB₂. Our results, described in terms of (i) total density of states (DOS) and (ii) the partial DOS around the Fermi energy, E_F, clearly show the importance of B p-electrons for superconductivity. For BeB₂ and NaB₂, our results indicate qualitative similarities but significant quantitative differences in their electronic structure due to differences in the number of valence electrons and the lattice constantsa andc. We have also studied Mg _1-xM_xB₂ (M = Al, Li or Zn) alloys using coherent-potential to describe disorder, Gaspari-Gyorffy approach to evaluate electron-phonon coupling, and Allen-Dynes equation to calculate the superconducting transition temperature, T_c. We find that in Mg_1-xM_xB₂ alloys (i) the way Tc changes depends on the location of the added/modified k-resolved states on the Fermi surface and (ii) the variation of Tc as a function of concentration is dictated by the Bp DOS.     

Rings, chains and planes: Variation ofT g with composition in chalcogenide glasses

We propose a microscopic, phenomenological model for the decrease in the viscosity observed at glass transition. Our model is primarily applicable to chalcogenide glasses. According to this model, the decrease in the viscosity at glass transition is mainly due to the breaking of the Van der Waals bonds in the chalcogenides. Using this model, we derive a relationship between the glass transition temperature,T _g ,and the molar volume V _m.The validity of this relation is checked using experimental data available in the literature for two binary systems (Ge-Se and As-S) and a pseudo-binary system (As ₄₀ Se _x Te _60-x .     

Synthesis and magnetic study of Co-Al substituted calcium hexaferrite

A series of calcium substituted polycrystalline ferrite ceramics with magnetoplumbite structures were synthesized using perfect stoichiometric mixtures of oxides with chemical composition, CaAl_xCo_xFe_12−2xO₁₉ (x = 2−5), by standard ceramic technique. The variation in the values ofH _candM _s,which depends on the additive content and the temperature, was studied by means of a vibration magnetometer. The strong variation observed in coercivity, saturation magnetization and Curie temperature with chemical composition give rise to the possibility of controlling these properties and hence applying these compounds in the millimeter— microwave range.     

Preparation and characterization of Ag-added Bi1.84Pb0.4Sr2Ca2.2Cu3O10+x bulk tube conductors for cryogen free superconducting magnet

Bulk tube conductors of Bi _1.84 Pb _0.4 Sr ₂ Ca _2.2 Cu ₃ O _10+x with addition of silver varying from 0 to 25 wt% (not reported earlier) were systematically studied using X-ray diffraction (XRD), scanning electron microscopy (SEM), electrical transport and a.c. susceptibility techniques. The tube conductors formed by cold isostatic pressing (CIP) of the powders obtained from spray drying method have been made successfully. It was found that Ag addition has not only affected the formation of the desired Bi-2223 phase and the microstructure of these large bulk tube samples thereby influencing on the critical current ( I _c ),it also reduces the contact resistance to minimize the cryogen losses. These variations have been found to be Ag content dependent. An optimized value of 10 wt% Ag has been found to produce the best quality tubes showing reproducible I _c value > 120 Amp at 77 K which is in general a requirement to energies of the cryogen free conventional/HTSC superconducting magnets below 20 K.