晶体学与准晶体学点群的母子群关系

依据群论，得出了准晶体学点群的直积或半直积推导算式；依据结晶学理论，绘出了五角、八角、十角和十二角晶系各点群的极赤投影图.据此推导出了每一个准晶体学点群的全部最大子群，从而推导并绘制出了三维晶体学和准晶体学点群之间的母子群关系(60个点群的“家谱”).该“家谱”以最大子群链的图解形式直观地给出了每个点群的最小母群和最大子群. 关键词： 准晶体 晶体 点群 最大子群 最小母群 群链     

Nd∶NaR(WO_4)_2晶体生长(R=Bi,Y)

采用提拉法生长出了掺钕钨酸铋钠[Nd∶NaBi(WO4)2,简称Nd∶NBW]和掺钕钨酸钇钠[Nd∶NaY(WO4)2,简称Nd∶NYW]晶体,并给出了制备无开裂优质Nd∶NBW和Nd∶NYW晶体的最佳生长工艺参数。从XRD分析得到Nd∶NBW和Nd∶NYW晶体的晶胞参数,并分析了晶体的拉曼光谱,认为二者结构基本相同,为四方晶系、白钨矿结构、I41/a空间群。由吸收光谱可以看出,Nd∶NBW在802nm有较强的吸收峰,Nd∶NYW在804nm、752nm、586nm附近有较强、较宽的吸收峰,二者均适合于LD泵浦;计算了晶体中Nd3+的吸收截面积。     

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.     

多层光子晶体滤波器研究

从双层结构出发研究了一种由多块不同的单周期光子晶体组合而成的多层结构的滤波器，论述了这种滤波器的工作原理，研究表明这种结构适于制作带通、窄带通过、带阻、宽带带阻、高通以及其它各种性能的滤波器。实验和理论研究的结果相一致。     

Nd:LuVO_4晶体的拉曼光谱研究

采用不同的几何配置测量了Nd:LuVO4晶体的室温拉曼光谱,根据群论对称性分类计算了该晶体的红外和拉曼活性振动模并与实验结果做了比较,指认了测定的特征谱线。测量并分析了Nd:LuVO4晶体A1g全对称类的高温拉曼光谱,讨论了拉曼频移随温度变化的关系,认为晶体的热膨胀是引起拉曼频移变化的主要原因。     

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     

单轴晶体内表面入射e光线的双反射

基于光线遵从的Fermat原理,从几何学的角度讨论和分析了在单轴晶体中入射的e光线在界面上的双反射,得到了确定光线反射方向的一般公式,并对几种特殊情况进行了讨论.指出了上述结果与由电磁波的边界条件计算所得结果是一致的.