PbO–Bi2O3–Ga2O3–BaO glasses doped by Er as novel materials for IR emission

Infra-red luminescence (at wavelengths about 1600 and 2500 nm) from Er³⁺ ions embedded in PbO–Bi₂O₃–Ga₂O₃–BaO glass hosts is reported for room and helium liquid temperatures. The substantial influence of energy transfer processes between the host and Er³⁺ ions is shown experimentally through the dependences of photoluminescence on light polarization and excitation wavelength. Only the application of the polarized pumping YAG–Nd laser beam (λ=1060 nm) stimulates substantial luminescence with quantum efficiency up to 24%. The role of phonon-relaxation subsystem in the observed luminescence is discussed.     

Structural characterization of the sol–gel oxide powders from the ZnO–TiO2–SiO2 system

This work is a study that deals with the synthesis by the sol–gel method and the structural characterization of the oxide powders belonging to the ternary system ZnO–TiO₂–SiO₂ (ZTS). The sol–gel synthesis starts from inorganic precursors, which have been processed under the variation of different technological parameters. We have investigated the dependence of the gelling time on pH and on the temperature of synthesis as well as on water and ammonia amounts. In the case of ZTS samples, the shortest gelling duration appears for low pH values when ZnO content is increased and at small ammonia concentrations when the ZnO content is decreased, respectively. On the contrary, ZTS samples containing high amounts of TiO₂ provide evidence of a short gelling time for high pH and large ammonia amounts. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy provided structural information on these ternary oxide powders. These analyses revealed that relative high amounts of ZnO yields in a change from octahedral [ ZnO₆] units to tetrahedral [ ZnO₄] units in the powder structure. Optical phonons specific for SiO₂ and TiO₂ in both octahedral and tetrahedral groups are shown. High thermal and chemical stability was put in evidence by differential thermal analysis (DTA) and thermo-gravimetric analysis (TGA) in the 20–1000 C temperature range.     

Coulomb Distortion of Carbododecahedron C20 2+

The electronic structure, geometry, and potential energy surface of the dication of carbododecahedron C₂₀ ²⁺ have been investigated by the PM3 semiempirical method of molecular orbitals. An analog of the Jahn–Teller dynamic effect for this system is revealed, caused by the repulsion of uncompensated positive charges on carbon atoms (Coulomb distortion). The D ₃ symmetry of the ground state of C₂₀ ²⁺ is predicted. The IR vibrational spectrum of the dication of carbododecahedron is calculated, the observation of which could confirm the predicted effect. Evaluational calculations of C₂₀ ⁺ and C₂₀ are also carried out.     

Phase stability of Crn+ 1GaCn MAX phases from first principles and Cr2GaC thin‐film synthesis using magnetron sputtering from elemental targets

Ab‐initio calculations have been used to investigate the phase stability and magnetic state of Cr_{n+ 1}GaC_n MAX phase. Cr₂GaC (n = 1) was predicted to be stable, with a ground state corresponding to an antiferromagnetic spin configuration. Thin‐film synthesis by magnetron sputtering from elemental targets, including liquid Ga, shows the formation of Cr₂GaC, previously only attained from bulk synthesis methods. The films were deposited at 650 °C on MgO(111) substrates. X‐ray diffraction and high‐resolution transmission electron microscopy show epitaxial growth of (000?) MAX phase. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Pseudospin solitons in the coherent stripe phase of a bilayer quantum Hall system

In the Hartree–Fock approximation and at total filling factor ν=4N+1, the ground state of the two-dimensional electron gas in a double quantum well system in a quantizing magnetic field is, in some range of interlayer distances, a coherent striped phase. This stripe phase has one-dimensional coherent channels that support charged excitations in the form of pseudospin solitons. In this work, we compute the transport gap of the coherent striped phase due to the creation of soliton–antisoliton pairs using a supercell microscopic unrestricted Hartree–Fock approach. We study the energy gap as a function of interlayer distance and tunneling amplitude. Our calculations confirm that the soliton–antisoliton excitation energy is lower than the corresponding Hartree–Fock electron–hole pair energy.     

Excited state spin waves in ErFe2

Neutron inelastic scattering measurements on ErFe₂ reveal an unusual doubling of the two lowest energy spin wave branches over a wide temperature range. Crystal field calculations suggest that one member of each doublet is associated with transitions from the ground state of Er³⁺ to the first excited state, while the other is associated with transitions between excited states. The gapless acoustic mode appearing at high temperatures is identified as a propagating excited state spin wave.     

Electron ionization rate in III–V ternary semiconductors

Theoretical calculations are presented for the ionization rate of electrons in III–V ternary semiconductor compounds considering alloy scattering and carrier-carrier interaction, in addition to optical phonon scattering and ionization scattering. However, alloy scattering is found to be a weak interaction. Fairly good agreement is obtained for Ga_1–x In _x As withx=0.14 and 0.53 with the experimental results and for Ga_0.5 Al_0.5 As with the existing theoretical result which used an indirect method. The alloy scattering potential has been taken in the form of energy band-gap difference. The calculations can be used for any ternary semi-conductor.     

Microstructure characterization and phase transformation kinetic study of ball-milled m-ZrO2–30 mol% a-TiO2 mixture by Rietveld method

High-energy ball milling of monoclinic ZrO₂–30 mol% anatase TiO₂ mixture at different durations results in the formation of m-ZrO₂–a-TiO₂ solid solution from which the nucleation of nanocrystalline cubic (c) ZrO₂ polymorphic phase sets in. Post-annealing of 12 h ball-milled sample at different elevated temperatures for 1 h results in almost complete formation of c-ZrO₂ phase. Microstructure of the unmilled, all the ball milled and annealed samples has been characterized by Rietveld's X-ray powder structure refinement method. Particle size, rms lattice strain, change in lattice parameters and phase content of individual phases have been estimated from Rietveld analysis, and are utilized to interpret the results. In course of milling, (1 1 1) of cubic lattice became parallel to () plane of monoclinic lattice due to the orientation effect and cubic phase may have been formed on the (0 0 1) of the m-ZrO₂–a-TiO₂ solid solution lattice. A comparative study of microstructure and phase transformation kinetics of ZrO₂–10, 20 and 30 mol% a-TiO₂ ball-milled and post-annealed samples reveals that rate of phase transformation m→c-ZrO₂ increases with increasing a-TiO₂ concentration and 30 mol% of nanocrystalline c-ZrO₂ phase can be obtained within 4 h of milling time in the presence of 30 mol% of a-TiO₂. The post-annealing treatment at 773, 873 and 973 K for 1 h duration each reveals that rate of c-ZrO₂ formation with increasing temperature is retarded with increasing a-TiO₂ concentration but the amount of c-ZrO₂ becomes almost equal (95 mol%) at 973 K. It suggests that almost fully stabilized nanocrystalline c-ZrO₂ can be formed by adding a tetravalent solute to m-ZrO_2.     

Excess molar volumes, viscosities, and refractive indices for binary and ternary mixtures of {cyclohexanone (1) + N,N-dimethylacetamide (2) + N,N-diethylethanolamine (3)} at (298.15, 308.15, and 318.15) K

Densities ρ, viscosities η, and refractive indices n_D, of the binary and ternary mixtures formed by cyclohexanone + N,N-dimethylacetamide + N,N-diethylethanolamine were measured at (298.15, 308.15, and 318.15) K for the liquid region and at ambient pressure for the whole composition ranges. The excess molar volumes V_m^E, viscosity deviations Δη, and refractive index deviations Δn_D, were calculated from experimental densities and refractive indices. The excess molar volumes are positive over the mole fraction range for binary mixtures of cyclohexanone(1) + N,N-dimethylacetamide (2) and N,N-dimethylactamide (2) + N,N-diethylethanolamine (3) and increase with increasing temperatures from (298.15 to 318.15) K. The excess molar volumes of cyclohexanone (1) + N,N-diethylethanolamine (3) are S-shaped dependence on composition with negative values in the N,N-diethylethanolamine rich-region and positive values at the opposite extreme and increase with increasing temperatures from (298.15 to 318.15) K. The excess molar volumes are positive over the whole mole fraction ranges for the ternary mixtures at all temperatures. Viscosity deviations are negative over the mole fraction range for all binary and ternary mixtures and decrease with increasing temperatures from (298.15 to 318.15) K. Refractive index deviations are negative over the mole fraction range for all binary and ternary mixtures and increase with increasing temperatures from (298.15 to 318.15) K. The experimental data of constitute were correlated as a function of the mole fraction by using the Redlich–Kister equation for binary and , Cibulka, Jasinski and Malanowski , Singe et al., Pintos et al., Calvo et al., Kohler, and Jacob–Fitzner for ternary mixture, respectively. McAllister^'s three body, Hind, and Nissan–Grunberg models were used for correlating the kinematic and dynamic viscosity of binary mixtures. The experimental data of the constitute binaries are analyzed to discuss the nature and strength of intermolecular interactions in these mixtures.     

Influence of three-particle interactions on the order-disorder equilibrium diagrams of binary bcc alloys

The cluster variation (CV) method is used in a calculation of the phase equilibrium diagrams of binary bcc alloys. In addition to the energy of the pair central interaction, an allowance is also made for the energy of three-particle interactions. The range of values of the additional energy parameter is found by plotting diagrams of the ground states. The problem of the criterion of selection of the base diagram of the ground states is considered. A new representation of the energy parameters, in the form of the ordering energy of binary bcc alloys is introduced. The phase diagrams obtained are compared with those deduced in the approximation of the pair central interaction.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 52–58, December, 1980.     

The Rotational Spectrum of H2Te

In the present work, we study the spectrum of the H₂Te molecule in the submillimeter-wave and far infrared region. An important aim of this investigation is the further experimental characterization of the anomalous “four-fold cluster effect” exhibited by the rotational energy levels in the vibrational ground state of H₂Te. The spectrum in the region 90–472 GHz was measured with a source-modulated millimeter-wave spectrometer and that between 600 and 1600 GHz with a far-infrared sideband spectrometer. The far infrared spectrum from 30 to 360 cm⁻¹was measured with a Bruker IFS 120 HR interferometer attached to a 3 m long cell. We have assigned 224 submillimeter-wave lines and 1695 FIR lines. These observed data were supplemented by a large number of ground state combination differences derived from rotation–vibration bands of H₂Te, and the resulting large data set was analyzed by means of a modified Watson Hamiltonian. Accurate sets of rotational and centrifugal distortion constants for all eight tellurium isotopomers were obtained.     

Experimental study and thermodynamic calculation of Au–Bi–Sb system phase equilibria

Phase equilibria in the Au–Bi–Sb ternary system have been studied experimentally and calculated by the CALPHAD method. Three calculated isopleths with molar ratios Au:Bi=1, Bi:Sb=1 and Au:Sb=1 were compared with the DTA results from this work. The liquidus projection has been calculated. Two ternary invariant reactions were noted. Calculated phase diagram of isothermal section at 573 K was compared with the results of SEM/EDX analysis.     

Absorption Spectra of Single Crystals of EuGa2S4 and EuGa2S4:Co

The optical properties of EuGa₂S₄ and EuGa₂S₄:Co single crystals in a range of temperatures from 77 to 300 K are investigated. The single crystals are obtained by the Bridgman method and are characterized by tetragonal syngony. The behavior of the optical transitions in the photon energy range 1.70–2.45 eV and the temperature range 77–300 K is determined. It is established that in the energy range 1.77–1.90 eV absorption is associated with transitions of the Co²⁺ ion, while in the range 2.20–2.40 eV, with indirect allowed optical transitions.     

Consolidation of hydrogenation–disproportionation–desorption–recombination processed Nd–Fe–B magnets by spark plasma sintering

We have successfully consolidated hydrogenation–disproportionation–desorption–recombination (HDDR) processed Nd–Fe–Co–Zr–B–Ga powder by spark plasma sintering (SPS). The field compacted samples were sintered at different temperatures (T_S) from 550 to 600 °C with compressive pressure of 80 MPa for 20 min. Microstructural investigations by transmission electron microscopy indicated that the sintered specimen exhibits Nd₂Fe₁₄B grains of ~300 nm with Nd-rich grain boundary phase. The optimum magnetic properties of B_r: 1.22 T, H_c: 928 kA/m, _BH_c: 600 kA/m, (BH)_max: 210 kJ/m³ were obtained in the sample sintered at 550 °C. The strategy for further improving the coercivity and remanence is discussed based on the microstructure-property relationships.     

Influence of the martensitic structure transformation in LaAg x In1−x on the magnetic properties of substituted Ce

The martensitic phase transformation has no observable effect on the magnetic susceptibility of Ce in LaAg _x In_1–x which agrees with the assumption of a crystal field splitting by 300 K of the² F _5/2 ground state of Ce³⁺ ions. The magnetic ordering temperature and the Kondo minimum move to higher temperatures together with the martensitic phase transformation when the Ag concentration is reduced. This behavior can be related qualitatively to the lowering of the 5d – e _g levels in the center of the Brillouin-zone with increasing In content.     

Quantum chemical study of Co<Superscript>3+</Superscript> spin states in LaCoO<Subscript>3</Subscript>

Ab initio quantum-chemical cluster calculations are performed for the perovskite LaCoO₃. The main concern is to calculate the energy level ordering of different spin states of Co³⁺, which is an issue of great controversy for many years. The calculations performed for the trigonal lattice structure at T = 5 K and 300 K, with the structural data taken from experiment, display that the low-spin (LS, S = 0) ground state is separated from the first excited high-spin (HS, S = 2) state by a gap <100 meV, while the intermediate-spin (IS, S = 1) state is located at much higher energy ≈0.5 eV. We suggest that the local lattice relaxation around the Co³⁺ ion excited to the HS state and the spin-orbit coupling reduce the spin gap to a value ~10 meV. Coupling of the IS state to the Jahn-Teller local lattice distortion is found to be rather strong and reduces its energy position to a value of 200 ?\div 300 meV. Details of the quantum-chemical cluster calculation procedure and the obtained results are extensively discussed and compared with those reported earlier by other authors.     

A continuation BSOR-Lanczos–Galerkin method for positive bound states of a multi-component Bose–Einstein condensate

We develop a continuation block successive over-relaxation (BSOR)-Lanczos–Galerkin method for the computation of positive bound states of time-independent, coupled Gross–Pitaevskii equations (CGPEs) which describe a multi-component Bose–Einstein condensate (BEC). A discretization of the CGPEs leads to a nonlinear algebraic eigenvalue problem (NAEP). The solution curve with respect to some parameter of the NAEP is then followed by the proposed method. For a single-component BEC, we prove that there exists a unique global minimizer (the ground state) which is represented by an ordinary differential equation with the initial value. For a multi-component BEC, we prove that m identical ground/bound states will bifurcate into m different ground/bound states at a finite repulsive inter-component scattering length. Numerical results show that various positive bound states of a two/three-component BEC are solved efficiently and reliably by the continuation BSOR-Lanczos–Galerkin method.     

CO2: Global Treatment of Vibrational–Rotational Spectra and First Observation of the 2ν1 + 5ν3 and ν1 + 2ν2 + 5ν3 Absorption Bands

The effective operator approach is applied to the calculation of both line positions and line intensities of the ¹³C¹⁶O₂ molecule. About 11 000 observed line positions of ¹³C¹⁶O₂ selected from the literature have been used to derive 84 parameters of a reduced effective Hamiltonian globally describing all known vibrational–rotational energy levels in the ground electronic state. The standard deviation of the fit is 0.0015 cm⁻¹. The eigenfunctions of this effective Hamiltonian have then been used in fittings of parameters of an effective dipole-moment operator to more than 600 observed line intensities of the cold and hot bands covering the ν₂ and 3ν₂ regions. The standard deviations of the fits are 3.2 and 12.0% for these regions, respectively. The quality of the fittings and the extrapolation properties of the fitted parameters are discussed. A comparison of calculated line parameters with those provided by the HITRAN database is given. Finally, the first observations of the 2ν₁ + 5ν₃ and ν₁ + 2ν₂ + 5ν₃ absorption bands by means of photoacoustic spectroscopy (PAS) is presented. The deviations of predicted line positions from observed ones is found to be less than 0.1 cm⁻¹, and most of them lie within the experimental accuracy (0.007 cm⁻¹) once the observed line positions are included in the global fit.     

Effect of cadmium addition on the optical constants of thermally evaporated amorphous Se–S–Cd thin films

Se₇₅S_25−xCd_x is a promising ternary material, which has received considerable attention due to its applications in the fabrication of various solid state devices. These have distinct advantages, large packing density, mass replication, fast data rate, high signal-to-noise ratio and high immunity to defects. Measurements of optical constants (absorption coefficient, refractive index, extinction coefficient, real and imaginary part of the dielectric constant) have been made on Se₇₅S_25−xCd_x (where x = 0, 2, 4, 6 and 8) thin films of thickness 3000 Å as a function of photon energy in the wave length range 400–1000 nm. It has been found that the optical band gap and extinction coefficient increases while the value refractive index decreases on incorporation of cadmium in Se–S system. The results are interpreted in terms of the change in concentration of localized states due to the shift in Fermi level. Due to the large absorption coefficient and compositional dependence of reflectance, these materials may be suitable for optical disk material.     

Influence of the martensitic structure transformation in LaAgxIn1?x on the magnetic properties of substituted Ce

The martensitic phase transformation has no observable effect on the magnetic susceptibility of Ce in LaAg _x In_1–x which agrees with the assumption of a crystal field splitting by 300 K of the² F _5/2 ground state of Ce³⁺ ions. The magnetic ordering temperature and the Kondo minimum move to higher temperatures together with the martensitic phase transformation when the Ag concentration is reduced. This behavior can be related qualitatively to the lowering of the 5d – e _g levels in the center of the Brillouin-zone with increasing In content.