VUV/UV/X-Ray Excited Luminescent Properties of Eu^3＋ and Pr^3＋ Doped BiSbO4

Absorption spectra of BiSbO4 are studied. The electronic structure calculated by the DFT shows that BiSbO4 is a semiconductor, with direct band gap 2.96 eV, which is consistent with UV-visible diffuse reflectance experiment. The host lattice emission band is located at 440 nm under VUV excitation. Eu^3＋ and Pr^3＋ doped samples have high luminescence efficiency in emitting red and green light, respectively. From the partial density of states, Eu^3＋ doped emitting spectrum, and the host crystal structure parameters, the relationship between structure and optical properties is discussed. It is found that the Eu^3＋ ions occupied Bi^3＋ sites, and there could be an energy transfer from Bi^3＋ ions to RE^3＋ ions.     

Strongly Correlated Effect in TiS2

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.     

Electron Scattering by C4H10 and C6H6 in the Energy Range 100--1000eV

We investigate the applicability of the independent atom model （IAM） to elastic electron scattering from complex polyatomic molecules, namely C4H10 and C6H6, in the energy range 100-1000eV. The cross sections of the elastic electron scattering are calculated by employing the IAM together with the relativistic partial waves. The incorporation of both the modified absorption potential and the extended structural factor in the IAM makes the elastic differential cross sections and momentum transfer cross sections have a good agreement with the available experimental data. The present simple model seems to be insensitive to the complexity of the target molecules so that the proposed procedure can be quite useful for calculation of electron scattering from bio-molecules.     

Optical Dispersion Behavior and Band Gap Energy of Relaxor Ferroelectric 0.92Pb(Mg1/3Nb2/3)O3-0.08PbTiO3 Single Crystal

Refractive indices and extinction coefficients of 0.92Pb(Mg_1/3Nb_2/3)O₃-0.08PbTiO₃(PMN-0.08PT) single crystal are investigated by variable angle spectroscopic ellipsometry (VASE) at different wavelengths. The parameters relative to the energy band structure are obtained by fitting to the single-oscillator dispersion equation, and the band gap energy is also deduced from the Tauc equation. Similar to most oxygen-octahedra ferroelectrics, PMN-0.08PT has the same dispersion behavior described by the refractive-index dispersion parameters.     

Vacuum Ultraviolet Excited Photoluminescence Properties of Novel Na3Y9O3（BO3）8：Tb^3＋ Phosphor

The novel vacuum ultraviolet （VUV） excited Na3 Y9O3 （BO3）8：Tb^3＋ （NYOB：Tb^3＋） green phosphor is prepared. Strong VUV photoluminescence and high quenching concentration of Tb^3＋ （20 wt%） are observed in NYOB： Tb^3＋ and the strong emission are correlated with the unique layer-type structure of NYOB. All the characteristic 4 f - 5d transitions of Tb^3＋ and the host absorption band in VUV region are identified in the excitation spectrum. Based on the results, the energy levels scheme of Tb^3＋ in NYOB：Tb^3＋ is first established. This newly developed NYOB：Tb^3＋ phosphor shows excellent optical properties when compared with the commercial Zn2SiO4：Mn^2＋ and would be a potential VUV-excited green phosphor.     

Dielectronic Recombination of Sn^10＋ Ions and Related Satellite Spectra

Based on the multi-configuration Dirac-Fock method, theoretical calculations are carried out for the dielectronic recombination （DR） rate coefficients and the collision excitation rate coefficients of Sn^10＋ ions. It is found that the total DR rate coefficient has its maximum value between 10eV and 100eV and is greater than either the radiative recombination or three-body recombination rate coefficients （the number of free electrons per unit is 10^21 cm^3） for the ease of Te 〉 1 eV. Therefore, DR can strongly influence the ionization balance of laser produced multi-charged tin ions. The related dieleetronie satellite cannot be ignored at low temperature Te 〈 5 eV.     

Adsorption and Reaction of CO on （100） Surface of SrTiO3 by Density Function Theory Calculation

Adsorption and reaction of CO on two possible terminations of SrTiO3 （100） surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotentiai based on the density function theory. The adsorption energy, Mulliken population analysis, density of states （DOS） and electronic density difference of CO on SrTiO3 （100） surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy （0.449eV） is quite small. CO molecules adsorb weakly on the SrTiO3 （100） surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.     

Optical Properties of Co-BaTiO3/Mg（100） Nano-Composite Films Grown by Pulsed Laser Deposition Method

Co nanoparticles embedded in a BaTiO3 matrix, namely Co-BaTiO3 nano-composite films are grown on Mg（100） single crystal substrates by the pulsed laser deposition （PLD） method at 650℃. Optical properties of the CoBaTiO3 nano-composite films are examined by absorption spectra （AS） and photoluminescence （PL） spectra. The results indicate that the concentration of Co nano-particles strongly influences the electron transition of the Co BaTiO3 nano-composite films. The PL emission band ranging from 1.9 to 2.2eV is reported. The AS and PL spectra suggest that the band gap is in the range of 3.28-3.7eV.     

Enhanced Magnetoresistance of （La0.67Ca0.33MnO3） Composites Coated by Zn0.95Co0.05O

La0.7Ca0.3MnO3：xZn0.95Co0.05O （x=0.0,0.05, 0.1, 0.15mol） composites are prepared by a sol-gel process. X- ray diffraction and energy diffraction spectroscopy reveal that there is no evidence of a reaction between the La0.7 Ca0.3 MnO3 （LCMO） and Zn0.95Co0.05 O （ZCO）. Magnetization M, Curie temperature Tc and metal-insulator transition temperatures Tp are observed to decrease with increasing ZCO content. Compared with x = 0.0, a great enhancement in the magnetoresistance （MR） is observed at around Tc for x = 0.05, 0.10, 0.15. Based on the tunneling MR and percolation models, this great change of MR is well explained.     

Electronic Structure and Elastic Properties of Ti3AlC from First-Principles Calculations

We perform a first-principles study on the electronic structure and elastic properties of TiaA1C with an antiperovskite structure. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of this compound. The elastic constants of Ti3AlC are derived yielding c11 = 356 GPa, c12 = 55 GPa, c44 = 157 GPa. The bulk modulus B, shear modulus G and Young＇s modulus E are determined to be 156, 151 and 342 GPa, respectively. These properties are compared with those of Ti3AlC2 and Ti2AlC with a layered structure in the Ti-Al-C system and FeaAlC with the same antiperovskite structure.     

Phase-Transition and Magnetic Moment of the Gd3+ Ion in the Gd2Fe17 Compound

The structure and magnetic phase transitions of the Gd2Fe17 compound are investigated by using a differential thermal/thermogravimetric analyzer, x-ray diffraction, and magnetization measurements. The result shows that there are two phase structures for the Gd2Fe17 compound： the hexagonal Th2Nilr-type structure at high temperatures （above 1243℃）, and the rhombohedral Th2Zn17-type structure, respectively. A method to measure the magnetic moments of the Gd-sublattice and the Fe-sublattice in the Gd2Fe17 compound is presented. The moments of the Gd-sublattice and the Fe-sublattice in the Gd2Fe17 compound from 77 to 500 K are measured in this way with a vibrating sample magnetometer. A detailed discussion is presented.     

Optical Transmittance and Band Gap of Ferroelectric BaTi2O5 Bulk Glass

Optical transmittance and reflectance on ferroelectric BaTi₂O₅ glasses prepared recently by a containerless synthesis technique are measured at room temperature in the wavelength range 190-800nm. The fundamental absorption edge located around 340nm demonstrates the colourless and transparent character of the glass. The optical band gap of 3.32eV has been estimated. The tail of the optical absorption near the fundamental absorption edge is found to follow the Urbach rule. Our analysis of the experimental spectra supports an indirect allowed interband transition between the valence band formed by O-2p orbitals and the conduction band formed by Ti-3d orbitals.     

Laser Molecular Beam Epitaxy of Multilayer Heterostructure SrNb0.05Ti0.95O3/La0.9Sr0.1MnO3 in 10000 Unit-Cell Layers

Ten thousands of unit-cell multilayer heterosturctures, [SrNb0.05 Ti0.95O3/La0.9 Sr0.1MnO3]3 （SNTO/LSMO）, have been epitaxial grown on SrTiO3 （001） substrates by laser molecular beam epitaxy. The monitor of insitu. reflection high-energy electron diffraction demonstrates that the heterosturctures are layer-by-layer epitaxial growth. Atomic force microscope observation indicates that the surface of the heterosturcture is atomically smooth. The measurements of cross-sectional low magnification and high-resolution transmission electron microscopy as well as the corresponding selected area electron diffraction reveal that the interfaces are of perfect orientation, and the epitaxial crystalline structure shows the orientation relation of SNTO（001）//LSMO（001）, and SNTO[100]//LSMO[100].     

Broadband Infrared Luminescence from Bismuth-Doped GeS2--Ga2S3 Chalcogenide Glasses

Near-infrared luminescence is observed from bismuth-doped GeS2-Ga2Sa chalcogenide glasses excited by an 808 nm laser diode. The emission peak with a maximum at about 1260 nm is observed in 80GeS2-2OGa2 Sa：O.fBi glass and it shifts toward the long wavelength with the addition of Bi gradually. The full width of half maximum （FWHM） is about 200 nm. The broadband infrared luminescence of Bi-doped GeS2-Ga2Sa chalcogenide glasses may be predominantly originated from the low valence state of Bi, such as Bi＋. Raman scattering is also conducted to claxify the structure of glasses. These Bi-doped GeS2 Ga2Sa chalcogenide glasses can be applied potentially in novel broadband optical fibre amplifiers and broadly tunable laser in optical communication system.     

Bulk Modulus and Electronic Band Structure of ZnGa2X4(X=S,Se): a First-Principles Study

First-principles local density functional calculations are presented for the compounds ZnGa₂X₄ (X=S,Se). We investigate the bulk moduli and electronic band structures in a defect chalcopyrite structure. The lattice constants and internal parameters are optimized. The electronic structures are analysed with the help of total and partial density of states. The relation between the cohesive energy and the unit cell volume is obtained by fully relaxed structures. We derive the bulk modulus of ZnGa₂X₄ by fitting the Birch-Murnaghan's equation of state. The extended Cohen's empirical formula agrees well with our ab initio results.     

Chemical Synthesis of C3N and BC2N Compounds

A chemical reaction for the preparation of B-C-N compounds by using carbon tetrachloride （CC14）, boron tribromide （BBr3）, lithium nitride （Li3N） and sodium as reactants has been carried out at the temperature of 400℃. Measurements of FTIR, XRD, TEM and EELS show that two kinds of compounds have been formed in the prepared sample. One is hollow sphere-like C-N with an amorphous, structure; the other is piece-like polycrystalline B-C-N with the hexagonal structure. Their determined compositions are close to C3N and BC2N, respectively.     

Effect of In-Doping on Electronic Structure and Optical Properties of Sr2TiO4

The effect of In doping on the electronic structure and optical properties of Sr2 TiO4 is investigated by a firstprinciples calculation of plane wave ultrasoft pseudopotentials based on density functional theory. The calculated results reveal that corner-shared TiO6 octahedra dominate the main electronic properties of Sr2TiO4 and the covalency of the Ti-O（1） bond in the ab plane is stronger than that of the Ti-O（2） bond along the c-axis. After In doping, there is a little lattice expansion in Sr2In0.125 Ti0.875 O4 and the interaction between the Ti-O bond near the impurity In atom is weakened. The binding energies of Sr2TiO4 and Sr2In0.125Ti0.875O4 estimated from the electronic structure calculations indicate that the crystal structure of Sr2In0.125 Ti0.875 O4 is still stable after doping, but its stability is lower than that of undoped Sr2TiO4. Moreover, the valence bands （VBs） of the Sr2In0.125Ti0.875O4 system consist of O 2p and In 4d states, and the mixing of O 2p and In 4d states makes the top VBs shift significantly to high energies, resulting in visible light absorption. The adsorption of visible light is of practical importance for the application of St2 TiO4 as a photocatalyst.     

Thermally Activated Photoconduction and Alternating-Current Conduction in Se75Ge20Ag5 Chalcogenide Glass: Investigation of Meyer--Neldel Rule

We report on the observation of Meyer-Neldel rule in glassy Se75Ge20Ag5 alloy where AE is varied by two different methods. In the first approach, the intensity of light varies while measuring the photoconductivity in amorphous thin films of Se75Ge20Ag5 instead of changing composition of the glassy system. In the second approach, the variation of ac conductivity with temperature is found to be exponential and the activation energy is found to vary with frequency.     

Air Stability of Cs2CO3:Ag/Ag Cathode for Organic Light-Emitting Diodes

We report the superior stability of the composite Cs2CO3 ：Ag/Ag cathode structure, which can be used in efficient organic light-emitting diodes （OLEDs）. Devices with the Cs2CO3：Ag （1：10, 5nm）/Ag （95nm） cathode show a considerably improved lifetime compared with the control device with the Cs2CO3 （0.5 nm）/Ag （100 nm） cathode. The composite Cs2CO3 ：Ag/Ag film is proved to be stable in the atmosphere. X-ray diffraction （XRD） is applied to analyze the crystalline structure of the Cs2CO3：Ag film, and it is demonstrated that CsAg alloy is formed, leading to the improved stability of the thin film and the devices.     

Properties of a New Nonlinear Optical Crystal CdZn2B2O6

Cadmium dizinc diborate （CdZn2B2O6） single crystals have been grown for the first time. The crystal structure of CdZn2B2O6 is the same as that of the Cd3Zn3B4O12. The x-ray diffraction, infrared and Raman spectra, differential scanning calorimetry analysis and density indicate that the physical and chemical properties of both crystals are very similar. Especially, the nonlinear optical coefficients of CdZn2B2O6 and Cd3Zn3B4O12 crystals are 2.6 and 2.4 times as large as that of KH2PO4 crystal respectively. Chemical etching experiments indicated that these crystals are very stable in neutral solution and not hygroscopic in air at room temperature.