Electronic structure and optical properties of thorium monopnictides

We have calculated the electronic density of states (DOS) and dielectric function for the ThX (X = P, As and Sb) using the linear muffin tin orbital method within atomic sphere approximation (LMTO-ASA) including the combined correction terms. The calculated electronic DOS of ThSb has been compared with the available experimental data and we find a good agreement. The calculated optical conductivity for ThP and ThAs is increasing monotonically, while for ThSb a sharp peak has been found at 6–5 eV. Unfortunately there are no experimental data to compare with calculated optical properties, we hope our calculations will motivate some experimentalists.     

Realization of prediction of materials properties by<Emphasis Type="Italic">ab initio</Emphasis> computer simulation

Ab initio treatment is becoming realistic to predict physical, chemical, and even mechanical properties of academically and industrially interesting materials. There is, however, some limitation in size and time of the system up to the order of several hundred atoms and ∼ 1 pico second, even if we use the fastest supercomputer efficiently. Therefore, it is very difficult to simulate realistic materials with grain boundaries and important reactions like diffusion in materials. To improve this situation, two ways have been invented. One way is to upgrade approximations to match the necessary levels according to inhomogeneous electron gas theory beyond the present day standard, i.e. local density approximation (LDA). The reason is simply that the system we are interested in is composed of many particles interacting with Coulomb forces governed by quantum mechanics. (Complete knowledge is available, and only what we should do is to make better approximations to explain the phenomena!). Another is to extract the necessary parameters from theab initio calculations on systems with limited number of atoms, and apply these results into cluster variation, direct, or any other sophisticated methods based on classical concepts such as statistical mechanics. In this paper, several typical examples recently worked out by our research group are introduced to indicate that these methodologies are actually possible to be successfully used to predict materials properties before experiments based on the present day state-of-art supercomputing systems. It includes scientific visualization of the results ofab initio molecular dynamics simulation on atom insertion process to C₆₀ and to carbon nanotube, tight-binding calculation of single electron conductance properties in nanotube to create nano-scale diode virtually by computer, which will be a base of future nanoscale electric device in nanometer size, Li + H reaction without Born-Oppenheimer approximation, structural phase transitions in perovskite materials under very high pressure in earth by direct method, and prediction of wavelength of emitted light from Na clusters with GW (G = Green function-vertex, W = screened Coulomb interaction) approximation.     

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.     

Influence of Zn doping on electrical and optical properties of multilayered tin oxide thin films

In this study, the electrical and optical properties of Zn doped tin oxide films prepared using sol-gel spin coating process have been investigated. The SnO² : Zn multi-coating films were deposited at optimum deposition conditions using a hydroalcoholic solution consisting of stannous chloride and zinc chloride. Films with Zn doping levels from 0–10 wt% in solution are developed. The results of electrical measurements indicate that the sheet resistance of the deposited films increases with increasing Zn doping concentration and several superimposed coatings are necessary to reach expected low sheet resistance. Films with three coatings show minimum sheet resistance of 1–479 kΩ/ in the case of undoped SnO₂ and 77 kΩ/ for 5 wt% Zn doped SnO₂ when coated on glass substrate. In the case of single layer SnO₂ film, absorption edge is 3.57 eV and when doped with Zn absorption edge shifts towards lower energies (longer wavelengths). The absorption edge lies in the range of 3.489-3.557 eV depending upon the Zn doping concentration. The direct and indirect transitions and their dependence on dopant concentration and number of coatings are presented.     

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.     

Optical, structural and electrical properties of Mn doped tin oxide thin films

Mn doped SnO_x thin films have been fabricated by extended annealing of Mn/SnO₂ bilayers at 200°C in air for 110 h. The dopant concentration was varied by controlling the thickness of the metal layer. The overall thickness of the film was 115 nm with dopant concentration between 0 and 30 wt% of Mn. The films exhibit nanocrystalline size (10-20 nm) and presence of both SnO and SnO₂. The highest transmission observed in the films was 75% and the band gap varied between 2.7 and 3.4 eV. Significantly, it was observed that at a dopant concentration of ∼4 wt% the transmission in the films reached a minimum accompanied by a decrease in the optical band gap. At the same value of dopant concentration the resistivity also reached a peak. This behaviour appears to be a consequence of valence fluctuation in Sn between the 2+ and 4+ states. The transparent conductivity behaviour fits into a model that attributes it to the presence of Sn interstitials rather than oxygen vacancies alone in the presence of Sn^{2 +}.     

Pressure dependence of elastic properties of ZnX (X = Se,S and Te): Role of charge transfer

An effective interaction potential (EIOP) is developed to invoke the pressure induced phase transition from zinc blende (B3) to rocksalt (B1) structure and anharmonic properties in ZnX (X = Se, S, Te) semiconductors. The effective interaction potential incorporates the long range Coulomb interaction, van der Waals interaction and short-range repulsive interaction up to second neighbour ions within the Hafemeister and Flygare approach as well as the charge transfer effects caused by the electron-shell deformation of the overlapping ions. The van der Waals coefficients are computed by the Slater Kirkwood variation method as a first step. Later on, we evaluate volume collapse, second order and third order elastic constants with pressure pointing to the systematic trends in all compounds of zinc blende structure and their thermal properties such as force constant, Gruneisen parameter, compressibility, Debye temperature etc. The vast volume discontinuity in pressure-volume (PV) phase diagram identifies the structural phase transition from zinc blende (B3) to rock salt (B1) structure and is consistent with those revealed from earlier reports.     

ac MH loop measurements on Mn doped YBa2Cu3O7-δ superconductors

Isothermal ac MH (magnetization-field) loops for varying field amplitudes were recorded at 77 K on YBa₂(Cu_1-xMn_x)₃O_7-δ with x = 0, 0.010, 0.015, 0.020, 0.025, 0.035 and 0.050, YBa₂(Cu_o.o75Fe_0.025)₃O_7-δ, YBa₂(Cu_0.075Ni_0.025)₃O_7-δ and YBa₂(Cu_0.075Zn_0.025)₃O_7-δ samples up to a maximum field amplitude of 80 Oe. Flat band susceptibility, ac losses and flux profiles were deduced from the ac MH loops. The undoped sample exhibited a minimum weak link ac loss and the 5.0% doped sample showed maximum weak link ac loss. Ni and Fe doped samples showed higher granular losses.J _cg estimated from the flux profiles decreases monotonically with increasing concentrations of Mn up to 2.5%.     

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.     

Application of genetic algorithms to hydrogenated silicon clusters

We discuss the application of biologically inspired genetic algorithms to determine the ground state structures of a number of Si-H clusters. The total energy of a given configuration of a cluster has been obtained by using a non-orthogonal tight-binding model and the energy minimization has been carried out by using genetic algorithms and their recent variant differential evolution. Our results for ground state structures and cohesive energies for Si-H clusters are in good agreement with the earlier work conducted using the simulated annealing technique. We find that the results obtained by genetic algorithms turn out to be comparable and often better than the results obtained by the simulated annealing technique.     

Tailoring magnetic and dielectric properties of rubber ferrite composites containing mixed ferrites

Rubber ferrite composites containing various mixed ferrites were prepared for different compositions and various loadings. The magnetic and dielectric properties of the fillers as well as the ferrite filled matrixes were evaluated separately. The results are correlated. Simple equations are proposed to predetermine the magnetic and dielectric properties. The validity of these equations is verified and they are found to be in good agreement. These equations are useful in tailoring the magnetic and dielectric properties of these composites with predetermined properties.     

Influence of nickel addition on magnetic and electro-mechanical behaviour of permalloys

Magnetic and electro-mechanical investigations have been carried out in two Ni-Fe permalloys under hydrogen atmosphere by varying annealing temperature. These alloys have been characterized for various magnetic parameters like peak permeability, coercivity and core loss under changed annealing profile conditions. The magnetic properties of Ni-rich (Ni ∼ 82%) alloy at 100 Hz were found to be better than the low Ni (Ni ∼47%) alloy. The alloys were tested for watch movement and found that the battery life of the watch movement improved by 38% using Ni-rich permalloy.     

Cadmium substituted high permeability lithium ferrite

Polycrystalline Li_0.5-x/2Cd_xFe_2.5-x/22O₄ ferrites wherex = 0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6 were prepared by a double sintering ceramic technique and characterized by X-ray diffraction and scanning electron microscopy (SEM). The lattice parameter is found to increase monotonically with the cadmium content. It is explained in terms of the sizes of component ions. The grain size of the samples increases up tox = 0.3 and then it decreases for higher values ofx. A similar trend is observed in the variation of Ms with Cd²⁺ content. The initial permeability (μ_i) is however found to increase continuously withx. The increase in μ_i is attributed to decrease of anisotropy constant K₁ and higher grain size of the samples.     

Electronic and photonic properties of doped carbon nanotubes

The idea of doping carbon nanotubes is attractive since it provides various possibilities for controlling the physical properties of carbon nanotubes. In this review, we have summarized recent progress on the experimental and theoretical studies of carbon nanotubes doped with nonmetals, alkali metals, transition metals, and clusters. The doping effects on the electronic, magnetic, transport, and optical properties of carbon nanotubes are reviewed. The related applications of carbon nanotubes in nanoelectronics, battery, field emission, spintronics, nonlinear optics, and chemical sensors are discussed.     

A comparative study of proton transport properties of metal (IV) tungstates and their organic derivatives

New hybrid inorgano-organic materials were synthesized by anchoring organic moieties, ortho chlorophenol and para chlorophenol onto metal (IV) tungstates viz. tin tungstate (SnW), titanium tungstate (TiW) and zirconium tungstate (ZW) to give SnWoCP, SnWpCP, TiWoCP, TiWpCP, ZWoCP and ZWpCP, respectively. The materials were characterized for elemental analysis, thermal analysis (TGA, DSC), X-ray analysis and FTIR spectroscopy. Chemical resistivity of these materials were assessed in several acidic, basic and organic media. Further, the study of transport properties of these materials has been explored by measuring proton conductivity at different temperatures in the range 30–175°C using HP4192A impedance analyser over a frequency range 5 Hz-13 MHz at a signal level below 1 V. Based on the specific conductance data and Arrhenius plots, a suitable mechanism was proposed and conductance performance of derivatized and nonderivatized materials compared.     

Acoustic study of nano-crystal embedded PbO-P2O5 glass

Nano-crystal embedded PbO-P₂O₅ glass has been prepared and characterized by XRD and TEM measurements. The ultrasonic velocity and attenuation measured within the temperature range 80–300 K show significant structure and interesting feature with the presence of nano-crystalline region. The glass samples were prepared by melt-quench method and nano-crystals of different sizes were produced by heat treatment of the glasses for different durations of heating. All the processes were carried out at or above glass transition temperature. A theoretical model that takes account of the effects of thermally activated relaxation, anharmonicity as well as microscopic elastic inhomogeneities arising out of fluctuations has been successfully applied to interpret the variation of ultrasonic velocity and attenuation data. An interesting outcome of this application has been to propose a method for the determination of the size of nano-crystals from the ultrasonic attenuation data.     

Theoretical investigation of methane adsorption onto boron nitride and carbon nanotubes

Methane adsorption onto single-wall boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) was studied using the density functional theory within the generalized gradient approximation. The structural optimization of several bonding configurations for a CH₄ molecule approaching the outer surface of the (8,0) BNNT and (8,0) CNT shows that the CH₄ molecule is preferentially adsorbed onto the CNT with a binding energy of −2.84 kcal mol⁻¹. A comparative study of nanotubes with different diameters (curvatures) reveals that the methane adsorptive capability for the exterior surface increases for wider CNTs and decreases for wider BNNTs. The introduction of defects in the BNNT significantly enhances methane adsorption. We also examined the possibility of binding a bilayer or a single layer of methane molecules and found that methane molecules preferentially adsorb as a single layer onto either BNNTs or CNTs. However, bilayer adsorption is feasible for CNTs and defective BNNTs and requires binding energies of −3.00 and −1.44 kcal mol⁻¹ per adsorbed CH₄ molecule, respectively. Our first-principles findings indicate that BNNTs might be an unsuitable material for natural gas storage.     

Optical, thermal and phase transition studies in Sn1-x Ge x Te

The optical and thermal properties of the mixed semiconducting alloy, Sn_1-xGe_xTe, is studied by photo acoustics, for various Ge concentrations and phase transition for a particular concentration is also studied by the same method. The results are compared with the available literature values and discussed.     

Observation of curious spiral growth features in Tl doped Hg bearing high temperature superconducting tapes

Synthesis of Hg(Tl)Ba ₂ Ca ₂ Cu ₃ O _8+δ superconducting tapes have been accomplished by annealing the precursor tape, Ba ₂ Ca ₂ Cu ₃ O _y (fabricated by doctor blade tape casting technique) in an environment of Hg(Tl) vapour. Characterization of superconducting HTSC tape sample was carried out through XRD, TEM, SEM and R-T measurements. Surface morphological investigations of the as-synthesized Hg(Tl)Ba ₂ Ca ₂ Cu ₃ O _8+δ HTSC tapes by scanning electron microscope have shown the occurrence of curious growth characteristics resembling spiral like features. These growth spirals encompass nearly the whole grain suggesting that spiral growth led to the formation of small crystal like grains of superconducting material Hg(Tl)Ba ₂ Ca ₂ Cu ₂ O _8+δ .The likely mechanism for the generation of these screw dislocations has been elucidated in terms of incoherent coalescence of growth fronts formed from Hg(Tl):1223 and Hg(Tl):1234 nuclei.