Polarized Micro-Raman Study of the Temperature-Induced Phase Transition In 0.67 Pb（Mg1/3Nb2/3）O3-0.33PbTiO3

Polarized Raman spectra of ferroelectric relaxor 0.67Pb（Mg1/3Nb2/3）O3-0.33PbTiO3 （0.67PMN-0.33PT） single crystal are systematically investigated in a wide temperature range from -196 to 600℃ by micro-Raman scattering technique. The results clearly reveal that there are two structural phase transitions in such composite ferroelectric relaxor： the rhombohedral-tetragonal （R- T） phase transition and the tetragonal-cubic （T- C） phase transition. The former occurs at about TR-T =34℃, corresponding to the vanishing of the soft A1 mode at 106cm^-1 recorded in the parallel polarization. The latter appears at about TT-C = 144℃, which can be verified with the vanishing of mode at 780cm^-1 measured in the crossed polarization.     

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.     

A Strength Softening Phase Transition Observed in Shocked （Mg0.92,Fe0.08）SiO3 Perovskite at About 83 GPa

We report the experimental data of Hugoniot longitudinal sound velocity VL for natural （Mg0.92,Fe0.08）SiO3 enstatite sample at about 40-140 GPa, consisting of three new data and five previously reported data but revised by our new Hugoniot equation of state parameters. Three segments, separated by two discontinuities, appear in the VL-PH （shock pressure） plot. Analyses show that the first discontinuity at about 64 GPa, with a sharp increase of VL of about 21%, is judged to be a phase transition from enstatite to Pbnm perovskite （PV）; while the second one at about 83 GPa, with a dramatic decrease of VL of about 23%, is likely caused by a subtle structural change from Pbnm PV to tetragonal PV, accompanied by material strength softening due to melting of oxygen sublattices. This strength softening evidence is obtained first from shock wave experiments, and probably has profound implications for probing into the origin of low seismic velocity anomaly in the Earth＇s lower mantle and thus constraining the geophysical and geochemical models for the Earth＇s lower mantle.     

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.     

Electronic Structure and Optical Properties of La-Doped SrTiO3 and Sr2TiO4 by Density Function Theory

The effect of La doping on the electronic structure and optical properties of SrTiO₃ and Sr₂TiO₄ is investigated by the first-principles calculation of plane wave ultrasoft pseudopotential based on the density function theory (DFT). The calculated results reveal that the electron doping in the case of Sr_0.875La_0.125TiO₃ and Sr_1.875La_0.125TiO₄ can be described within the rigid band model. The La³⁺ ions fully acts as electron donors in Sr_0.875La_0.125TiO₃ and Sr_1.875La_0.125TiO₄ systems and the Fermi level shifts further into the conduction bands (CBs) for Sr_1.875La_0.125TiO₄ compared to Sr_0.875La_0.125TiO₃. The two systems exhibit n-type degenerate semiconductor features. At the same time, the density of states (DOS) of the two systems shift towards low energies and the optical band gaps are broadened. The Sr_1.875La_0.125TiO₄ is highly transparent with the transmittance about 90% in the visible range, which is larger than that of Sr_0.875La_0.125TiO₃(85%). The wide band gap, small transition probability and weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the optical transparency of the films...     

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.     

Preparation and Luminescence Characteristics of Ca3Y2（BO3）4：Eu^3＋ Phosphor

Ca3Y2 （BO3）4：Eu^3＋ phosphor is synthesized by high temperature solid-state reaction method, and the Iuminescence characteristics are investigated. The emission spectrum exhibits two strong red emissions at 613 and 621 nm corresponding to the electric dipole ^5 Do- ^7F2 transition of Eu^3＋ under 365 nm excitation, the reason is that Eu^3＋ substituting for Y^3＋ occupies the non-centrosymmetric position in the crystal structure of Ca3 Y2 （BO3）4. The excitation spectrum for 613 nm indicates that the phosphor can be effectively excited by ultraviolet （UV） （254 nm, 365nm and 400nm） and blue （470nm） light. The effect of Eu^3＋ concentration on the emission intensity of Ca3 Y2 （BO3）4 ：Eu^3＋ phosphor is measured, the result shows that the emission intensities increase with increasing Eu^3＋ concentration, then decrease. The CIE colour coordinates of Ca3Y2 （BO3）4：Eu^3＋ phosphor is （0.639, 0.357） at 15mol% Eu^3＋.     

高压下SiO_2的第一性原理计算

基于密度泛函理论(DFT)的第一性原理,采用Hartree-Fork(HF)方法,分别计算了Si O2的α-石英结构、金红石结构以及氯化钙结构的总能量随体积的变化关系。利用Murnaghan状态方程,通过能量和体积拟合,得到了3种结构的体变模量及其对压强的一阶导数。计算结果表明,随着压强的增加,Si O2会从α-石英结构转变为金红石结构,与实验结果和其它理论结果一致;金红石结构与氯化钙结构之间不存在相变,可以共存。此外,对具有α-石英结构的Si O2的晶格常数、电子态密度和带隙随压强的变化关系进行了计算和分析,结果表明:加压作用下,能带向高能方向移动,Si─O键缩短,电子数转移增加,带隙展宽,电荷发生重新分布。     

Raman and X-Ray Investigation of Pyrope Garnet （Mg0.76Fe0.14Ca0.10）3Al2Si3O12 under High Pressure

The compressional behavlour of natural pyrope garnet is investigated by using angle-dlspersive synchrotron radiation x-ray diffraction and Raman spectroscopy in a diamond anvil cell at room temperature. The pressureinduced phase transition does not occur under given pressure. The equation of state of pyrope garnet is determined under pressure up to 25.3 GPa. The bulk modulus KTO is 199 GPa, with its first pressure derivative K′TO fixed to 4. The Raman spectra of pyrope garnet are studied. A new Raman peak nearly at 743 cm^-1 is observed in a bending vibration of the SiO4 tetrahedra frequency range at pressure of about 28 GPa. We suggest that the new Raman peak results from the lattice distortion of the SiO4 tetrahedra. All the Raman frequencies continuously increase with the increasing pressure. The average pressure derivative of the high frequency modes （650-1000 cm^-1） is larger than that of the low frequency （smaller than 650 cm^-1）. Based on these data, the mode Grǖneisen parameters for pyrope are obtained.     

Electroluminescence from Multilayered Diamond/CeF3/SiO2 Films

We report a thin film electroluminescent device with a three-layer structure （diamond/CeF3/SiO2 films）, which has a luminance of 1.5 cd/m^2 at dc voltage 215 V. The electroluminescence spectrum at room temperature shows that the main peaks locate at 527 and 593nm, which are attributed to isolated emission centers of Ce^3＋ ions.     

Structural and electrical properties of La0.5Sr0.5CoO3 films on SrTiO3 and porous a-Al2O3 substrates

Films of La_0.5Sr_0.5CoO₃ (LSCO) have been deposited on specially treated TiO₂-terminated (001) SrTiO₃ substrate surfaces and on macroporous polycrystalline !-Al₂O₃ substrates, having a mean pore diameter of 80 nm, by pulsed laser deposition. The films deposited on SrTiO₃ are good conducting, (001) textured, and exceptionally smooth (1-2 Å for 100 nm thick films). LSCO films deposited on porous !-Al₂O₃ are polycrystalline and exhibit good crystallographic and electrical properties despite the large substrate roughness and the differences in lattice parameters and crystal structure between the film and the substrate. Different growth modes have been observed on the porous !-Al₂O₃ substrates depending on the oxygen pressure during film deposition. Films grown at an oxygen pressure of 10^-1 mbar are macroporous, whereas films grown at 10^-2 mbar completely cover the substrate pores. In the latter case, strain effects lead to film cracking.     

Pulsed laser deposition of perovskite La0.5Sr0.5MnO3/La0.7Sr0.3CoO3 multilayers and their magnetotransport properties

The perovskite La_0.5Sr_0.5MnO_3-'/La_0.7Sr_0.3CoO_3-' (LSMO/LSCO) bilayers and LSMO/LSCO/LSMO trilayers are fabricated by pulsed laser deposition and their magnetic and magnetoresistive properties are investigated. The "waist"-like magnetic hysteresis for both the bilayer and trilayer is explained in terms of the inter-layer exchange coupling model based on the large difference in coercivity between LSCO and LSMO layers. The shrink of hysteresis with temperature is attributed to the temperature dependence of the magnetic crystalline anisotropy and conduction band width W. We observe smoothed remnant resistance of the multilayers over a rather wide temperature range (>100 K), while the magnetoresistance (MR) is not seriously damaged.     

Improvement of Atomic-Layer-Deposited Al2O3/GaAs Interface Property by Sulfuration and NH3 Thermal Nitridation

Fermi level pinning at the interface between high-h gate dielectric and GaAs induced by unstable native oxides is a major obstacle for high performance GaAs-based metal-oxide-semiconductor （MOS） devices. We demonstrate the improved Al2O3/GaAs interracial characteristics by （NH4）2S immersion and NH3 thermal pretreatment prior to A1203 deposition. X-ray photoelectron spectroscopy （XPS） analysis confirms that sulfuration of GaAs surface by （NH4 ）2S solution can effectively reduce As-O bonds while Ga-O bonds and elemental As still exist at Al2O3 /GaAs interface. However, it is found that N incorporation during the further thermal nitridation on sulfurated GaAs can effectively suppress the native oxides and elemental As in the sequent deposition of Al2O3. Atomic force microscopy （AFM） shows that the further thermal nitridation on sulfurated GaAs surface can also improve the surface roughness.     

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].     

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.     

Concentration and Temperature Dependences of YBO3：Bi^3＋ Luminescence under Vacuum Ultraviolet Excitation

Bi^3＋ doped YB03 phosphors are prepared by solid state reaction and their luminescent properties are investi- gated by using synchrotron radiation instrument, Concentration and temperature dependences of YBO3：Bi3＋ luminescence under VUV/UV excitation is observed, The emission and excitation spectra are assigned, and the mechanism for these phenomena is explored, which result from the energy transfer between Bi^3＋ ions occupying different sites in YB03 crystal lattice.     

High-Temperature Dielectric Response and Multiscale Mechanism of SiO2/Si3N4 Nanocomposites

The high-temperature dielectric properties of SiO₂/Si₃N₄ nanocomposites are investigated theoretically and experimentally. Its permittivities and loss tangents at the temperature ranging from room temperature to 1300°C at 9.0GHz are measured by the resonant cavity method. The SiO_2/Si₃N₄ nanocomposites show complex dielectric behaviour at elevated temperature, and a multi-scale model is proposed to describe the dependence of the dielectric properties in the SiO₂/Si₃N₄ on its compositional variations. Such a theory is needed so that the available property measurements could be extrapolated to other operating frequencies and temperatures.     

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.     

First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3

The ground state properties and equation of state of the non-oxide perovstdte-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation （LDA） as well as the generalized gradient approximation （GGA） for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Griineisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.     

Ferroelectric Properties of Bi3.25La0.75Ti3O12 Thin Films Crystallized inDifferent N2/O2 Ambients

Bi3.25La0.75 Ti3O12 （BLT） ferroelectric thin films are deposited by sol-gel method and annealed for crystallizaion in total l eccm N2/02 mixed gas with various ratio at 750℃ for 30rain. The effect of crystallization ambient on the structural and ferroelectric properties of the BLT films is studied. The growth direction and grain size of BLT film are revealed to affect ferroeleetric properties. Alter the BLT film is annealed in 20%O2, the largest P~ value is obtained, which is ascribed to an increase of random orientation and large grain size. The fatigue property is improved with the concentration of oxygen in the ambient increasing, which is ascribed to annealing in the ambient with high concentrated oxygen adequately decreasing the defects related to lack of oxygen.