极性晶体外表面电子的量子像势及其极化子的基态能量

本从与真空接触的存在二支声子的半无限极性晶体表面附近极化子的哈密顿算符入手，应用二支模型理论，分别对GaAs和ZnO两种材料计算了外表面电子的量子像势及其极化子的基态能量，计算结果表明，利用二支模型理论求出的外表面极化子的基态能量与利用一支模型理论求出的外表在面极化子的基态能量相差较大，对GaAs，误差约为31.1%, 对ZnO，误差约为14.8%。     

顶部籽晶法生长磁光晶体硼酸铁

本文首次采用顶部籽晶泡生法在敞开体系中生长了出了磁光晶体硼酸铁单晶。选用Ｂ２Ｏ３作自助溶剂，ＬｉＦ作稀释剂，确定了原料配方。对长出的晶体作了初步的物化性能测试。讨论了晶体生长的结果。     

激光二极管端面抽运的棒状Yb：YAG激光器

分析了影响激光二极管抽运Yb：YAG激光器调Q效率的参量，推导了激光二极管端面脉冲抽运Yb：YAG晶体的速率方程，解出了双程抽运情况下的净抽运量子产率。利用数值计算方法，模拟了净抽运量子产率与晶体长度，抽运光脉冲宽度等关系，得出晶体长度的优化可以提高Yb：YAG激光器输出效率。计算了词Q Yb：YAG激光器的最大增益、最大储能，分析了放大自发辐射对于Yb：YAG能量存储的影响。同时给出了激光二极管端面抽运调Q Yb：YAG优化设计方法。这些分析和计算为实际器件的研制提供参考。     

Field Emission from Silicon Nanocrystallite Films with Compact Alignment and Uniform Orientation

Patterned silicon nanocrystallite (SINC) films were fabricated on (100) orientation p-type boron-doped sificon wafer by the hydrogen ion implantation technique and the anodic etching method. The efficient field emission with low turn-on field of about 3.5V/μm at current density of 0.1μA/cm^2 was obtained. The emission current density from the SiNC films reached 1mA/cm^2 under a bias field of about 9.1V/μm. The experimental results demonstrate that there are great potential applications of the SiNC films for fiat panel displays. A surface treatment with hydrogen plasma was performed on the SiNC films and a significant improvement of emission properties was achieved.     

2,2’—二硫代双(4,6—二叔丁基苯酚)的晶体和分子结构

一种塑解剂经高压液体色谱分离制备出主要成份2,2′—二硫代双(4,6二叔丁基苯酚)。由质谱分析得到分子量为474化学式为C_(28)H_(2)O_2S_2、晶体呈现孪生。基体单晶属三斜晶系,空间群为(?)PI(NO.2),晶体结构用直接法解出,=0.07。研究结果表明该分子是二硫代酚类化合物。在EI场中,S—S键断裂是主要断裂过程。晶体中,分子的一个环上的羟基是无序分布的。羟基与最邻近的硫原子形成氢键。     

High-Dimensional Nonlinear Envelope Equations and Nonlinear Localized Excitations in Photonic Crystals

We investigate the nonlinear localized structures of optical pulses propagating in a one-dimensional photonic crystal with a quadratic nonlinearity. Using a method of multiple scales we show that the nonlinear evolution of a wave packet, formed by the superposition of short-wavelength excitations, and long-wavelength mean fields, generated by the self-interaction of the wave packet, are governed by a set of coupled high-dimenslonal nonlinear envelope equations, which can be reduced to Davey-Stewartson equations and thus support dromionlike high-dimensional nonlinear excitations in the system.     

Crystal-Orientation Dependent Evolution of Edge Dislocations from a Void in Single Crystal Cu

The micro-void growth by dislocation emission under tensile loading is explored with focus on the influence of crystal orientations. Based on the elastic theory, a dislocation emission criterion is formulated. It is predicted that the preferential location of dislocation nucleation and its threshold stress are dependent on the crystal orientation. Large-scale molecular dynamics （MD） simulations are also performed for single crystal copper to illustrate the dislocation evolution pattern associated with a nano-void growth. The results are in line with those given by the theoretical prediction. As revealed by MD simulations, the characteristics of void growth at micro-scale depend greatly on the crystal-orientation.     

Cauchy-Born Rule and the Stability of Crystalline Solids： Dynamic Problems

We study continuum and atomistic models for the elastodynamics of crystalline solids at zerotemperature.We establish sharp criterion for the regime of validity of the nonlinear elastic wave equationsderived from the well-known Cauchy-Born rule.     

First-Principles Study on the Electronic Structures for Y^3＋：PbWO4 Crystals

The possible defect models of Y^3＋：PbWO4 crystals are discussed by defect chemistry and the most possible substituting positions of the impurity Y^3＋ ions are studied by using the general utility lattice program （GULP）. The calculated results indicate that in the lightly doped Y^3＋ ：PWO crystal, the main compensating mechanism is [2Ypb^＋ ＋ VPb^2-], and in the heavily doped Y^3＋ ：PWO crystal, it will bring interstitial oxygen ions to compensate the positive electricity caused by YPb^＋, forming defect clusters of [2Ypb^＋ ＋Oi^2-] in the crystal. The electronic structures of Y3＋ ：PWO with different defect models are calculated using the DV-Xα method. It can be concluded from the electronic structures that, for lightly doped cases, the energy gap of the crystal would be broadened and the 420nm absorption band will be restricted; for heavily doped cases, because of the existence of interstitial oxygen ions, it can bring a new absorption band and reduce the radiation hardness of the crystal.