Self-consistent-field CNDO/BW cluster model of covalent solids

We have suggested a parametrization scheme for the self -consistent CNDO/BW method suitable to model the electronic structure of perfect and locally perturbed covalent solids. By working on small clusters we have carried out calculations for diamond perfect crystal and for nitrogen replacing a carbon atom in the lattice. The results show that the methos is accurate to calculate one electron energy-eigenvalues and total energies.     

Hot electron and hot phonon contributions to radiative emission spectra in CdS at high excitation intensities

The dependence of excitation frequency of photoluminescence spectral shape of CdS at high excitation intensities allowed discrimination between hot phonon and hot electron contributions to the broadening of the emission band on one side and the broadening due to many body effects on the other. It was found that the shift towards lower energies of the emission peak is mainly due to induced high carrier density and that the broadening is related to the presence of high densities of optical phonons and hot carriers.     

Photoexcited hot phonons and phonon lifetimes in GaAs

A study of optical lifetimes as determined from surface conditions is made through Raman lineshape analysis and non-equilibrium phonon distributions induced by energetic photoelectrons. Results indicate that first-order Raman scattered linewidths are lifetime determined and that phonon lifetimes depend upon surface conditions. Our observations also give strong support to the mechanism and analysis proposed earlier for hot phonon generation through photoelectron relaxation.     

Defect-molecule parameters for the divacancy in silicon

The hamiltonian eigenvalue problem is solved for a diva cancy in silicon within the framework of the defect-molecule model. A direct connection between the solution of this problem and a self-consistent multiple-scattering cluster calculation is established in order to determine the parameters of the model. The obtained results provide a quantitative confirmation of the currently accepted microscopic picture of the divacancy.     

Effects of X-ray absorption in the analysis of thick target samples by XRF

The accuracy of the quantitative analysis of thick targets by XRF is impaired by effects due to the absorption of X-rays in the matrix associated with the non-uniformity of the X-ray beam and the lack of knowledge of the actual distribution of trace elements in the target. The uncertainty in the elemental mass associated to a definite number X-rays detected is discussed in the paper. A correction factor is derived to account specifically for the effect of the absorption of X-rays and the non-uniformity of the X-ray beam. Work partially supported by Conselho Nacional de Desenvolvimento Científico e Tecnológico, Financiadora de Estudos e Projetos and International Atomic Energy Agency.     

Synthesis of Ultra-Fine Columbite Powder MgNb2O6 by the Polymerized Complex Method

Pure MgNb₂O₆ powders with high specific surface area and high crystallinity have been successfully synthesized by the Polymerized Complex (PC) Method. A solution of water, citric acid, ethylene glycol and niobium and magnesium ions, was polymerized at 130°C by the water elimination and was calcined at 400°C for 2 h. The precursor formed was calcined at temperatures from 700°C to 1000°C in air to obtain the columbite phase. Thermal analysis, Raman spectroscopy, x-ray diffraction, adsorption/desorption hysteresis and scanning electron microscopy were used to investigate the polymer decomposition and the columbite phase evolution. No evidence for phase separation of crystalline MgCO₃ and Nb₂O₅ in Raman spectra and x-ray diffraction pattern as distinct intermediates were found, and the MgNb₂O₆ probably is formed through a single-step decomposition of oxycarbonate intermediate, as other double oxide synthesized by the PC Method, as indicated by the thermal decomposition of the precursor.     

Photochemical decomposition of the CS2N3 ion

The pseudo-halide 1, 2, 3, 4-thiatriazol-5-thiolate, in the anion and acid forms, undergoes photochemical decomposition with the formation of sulfur, nitrogen and the thiocyanate anion, with quantum yields (θ₃₁₃) of 0.13 and 0.26 for the acid and anion forms, respectively.