Cathodoluminescence study of extended defects in hydrothermal ZnO crystals

Understanding the luminescence of ZnO is very important for some applications. In spite of the many studies carried out, there are still some points concerning the origin of some of the luminescence emissions in ZnO crystals that require additional study; in particular, the role of extended defects remains to be a matter of controversy. We present here a cathodoluminescence analysis of the defects generated by Vickers indentation in hydrothermal HTT crystals. Special emphasis was paid to the luminescence band peaking around 3.3 eV. The origin of this band is a matter of controversy, since it has been related to different causes, extended defects being one of the candidates for this emission. The CL images were acquired around crystal defects. It is observed that the 3.3 eV emission is enhanced around the crystal defects; though it is also observed, but weaker, out of the defect regions, which suggests that there exist two luminescence emissions peaking very close to 3.3 eV. The two emissions, one related to structural defects and the other to the LO phonon replica of the free excitonic band, appear very close each other and their relative intensity should determine the shape of the spectrum.     

Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

High longitudinal selectivity of shifting multiplexing in volume holograms

High longitudinal selectivity of the shifting multiplexing with spherical reference wave is proposed and demonstrated. A simplified method based on wave optics is used for calculating the selectivity, and the result fits well the experimental measurement. Under the paraxial condition, a simple formula for the longitudinal selectivity is introduced. With use of an object lens with effective NA=0.817, we obtain that an FWHM of selectivity is as small as 1 μm.     

Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO₂ and SO₃ on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO₂ the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO₂, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO₃ on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site.     

Passively Q-switched Self-frequency Doubling NYAB laser with GaAs Saturable Absorber

By using a passive Q-switch with GaAs saturable absorber, the Q-switched self-frequency doubling NYAB laser at 0.531μm has been successfully realized. The pulse width and the single pulse energy are measured. The numerical solutions of the coupling wave rate equations are in agreement with the experimental results.     

Tight-binding method modelling of photonic crystal waveguides

We present here a tight-binding-like modelling of two-dimensional (2D) photonic crystals (PCs). Adopted from solid-state physics, the concept of generalized Wannier functions is used to construct a localized state basis that allows a parameter-free ab initio study of defects in PCs. We demonstrate here for a 2D triangular lattice of dielectric rods in air, the existence of this localized basis and the possibility to study large scale complex dielectric structures deviating from periodicity. Specific numerical simulations on a split waveguide embedded in this triangular lattice are performed, and they demonstrate the superiority of this method over plane wave based techniques.     

新型含氧亚甲基和亚胺桥键液晶化合物分子结构与光谱的密度泛函理论研究

采用密度泛函理论方法在B3LYP/6-31G*水平上对6个新型含氧亚甲基和亚胺桥键液晶化合物分子的几何结构进行优化计算,讨论了取代基H,CH3,CH3O,C2H5O,NO2,Cl对分子电荷、前线轨道能量和电子吸收光谱等性质的影响.在此基础上使用含时密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能,得到最大吸收波长λmax.计算表明,取代基的引入导致最大吸收波长红移.     

一维准周期结构声子晶体透射性质的研究

提出了一维准周期结构的声子晶体模型.对弹性波通过该一维准周期结构声子晶体的透射系数进行了数值计算，并与周期结构的透射系数进行了比较.计算结果表明，弹性波通过一维准周期结构声子晶体时，同样会有带隙的出现，且带隙所在频率范围与周期结构的情形完全一样，不同的是在准周期结构声子晶体中，带隙内有很强的局域共振模.对此局域模性质的研究有助于声波或弹性波滤波器的制作. 关键词： 准周期结构 声子晶体 局域化     

Synthesis and Properties of a Heteronuclear Ag（Ⅰ）/Ni（Ⅱ） Complex

Introduction Itiswell knownthatcyanogroupsincyanometa latessuchas[Ag(CN)2]-unitscanbeusedasbridg ingligandsandapolymericstructurecanbeformed throughsilver silver(argentophilic)interactions.This propertyhasbeenexploredintheconstructionofmany oligomericandp…     

Crystal and Molecular Structure of OMPCTF

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