First-Principles Study of Electronic Properties in PbS（1^-00） with Vacancy Defect

Electronic properties of both Pb and S vacancy defects in PbS（1^-00） have been studied using the first-principles density functional theory （DFT） calculations with the plane-wave pseudopotentials. It is found that the density of states （DOS） near the top of the valence band and the bottom of the conduction band is significantly modified by these defects. Our calculation indicates that in the case of S vacancy defects the Fermi energy shifts to the conduction band making it as an n-type PbS （donor）. However, in the case of Pb vacancy, because of the appreciable change of the DOS, the system acts as a p-type PbS （accepter）. In addition, the structural relaxation shows that the defect leads to outward relaxation of the nearest-neighbouring atoms and inward relaxation of the next-nearest neighbouring atoms.     

利用非规整膜系实现宽角度入射减偏振、减反射薄膜的研究

利用非均匀膜系理论对宽角度入射减偏振、减反射薄膜进行优化设计,分析了在宽角度入射的情况下,偏振光产生透过率不同的原因,选取了Na3AlF6、Ta2O5和Al2O3三种不同折射率材料,采用BK7作为基底,模拟设计了光谱区在500～560 nm波段、入射角为0~70°之间的多层减偏振、减反射薄膜,设计结果表明,薄膜的透过率得到大幅度提高.     

量子点中磁激子的极化子效应

采用推广的LLP方法研究了自组织量子点中磁激子的极化子效应。考虑带电粒子和声子的相互作用,得到了激子能量随磁场的变化关系。结果表明,激子-声子的相互作用降低了激子的能量,但影响很小;极化子效应在没有外磁场时较明显,随着外磁场的增加,这种效应变得越来越弱。     

倾斜均质表面上等径水滴聚合过程的可视化实验

对倾斜均匀表面上等直径水滴的聚合过程及特性进行了可视化实验研究,获得了水滴直径和表面倾角等参数对液滴聚合过程中液滴液桥半径、接触角和接触线变化特性的影响,分析了水滴聚合对其运动的影响.实验结果表明:表面倾角越大,下滑的临界半径越小;液滴的直径越大,液滴聚合后越容易下滑;液滴聚合可以加快液滴的运动,使下滑临界半径减小.     

First-Principles Study of Electronic Structure of the Laves Phase ZrFe2

We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.     

Growth of Semi-Insulating GaN Using N2 as Nucleation Layer Carrier Gas Combining with an Optimized Annealing Time

Semi-insulating （SI） GaN is grown using N2 as the nucleation layer （NL） carrier gas combined with an optimized annealing time by metalorganic chemical vapour deposition. Influence of using 1-12 and N2 as the NL carrier gas is investigated in our experiment. It is found that the sheet resistance of unintentionally doped GaN can be increased from 10^4 Ω/sq to 10^10 Ω/sq by changing the NL carrier gas from 1-12 to N2 while keeping the other growth parameters to be constant, however crystal quality and roughness of the tilm are degraded unambiguously. This situation can be improved by optimizing the NL annealing time. The high resistance of GaN grown on NL using N2 as the carrier gas is due to higher density of threading dislocations caused by the higher density of nucleation islands and small statistic diameter grain compared to the one using 1-12 as carrier gas. Annealing the NL for an optimized annealing time can decrease the density of threading dislocation and improve the tilm roughness and interface of AlGaN/GaN without degrading the sheet resistance of as-grown GaN signiticantly. High-quality SI GaN is grown after optimizing the annealing time, and AlGaN/GaN high electron mobility transistors are also prepared.     

可靠性物理动力学

本文试图从结构元件破裂的微观机理出发,用随机过程的理论方法,建立结构可靠性的微观动力学理论。文中给出了故障演化动力学方程和可靠性分析的基本几率函数,导出了结构元件的故障几率和几率密度、可靠性、故障率及平均寿命。 关键词：     

δ~2—加速的Broyden计算格式

应用 δ2 —加速技巧 ,对 Broyden的计算格式作了修正 .提出了一种新的修正的计算格式 ,给出了计算的步骤及数值例子 .     

新催化动力学光度法测定微量铁的研究--棓花青-O2指示反应体系

在 p H 7.0的磷酸盐缓冲体系中 ,微量铁 ( )能显著催化溶解氧氧化木立口 花青褪色。研究了该指示反应的催化动力学行为 ,建立了测定微量铁的新催化动力学分析法 ,方法线性测定范围 0 .0 5～ 0 .6μg· m L- 1 ,检出限为 0 .0 1 μg· m L- 1 。本法选择性和重现性好 ,反应体系简单易于控制。用其测定了自来水、人发及面粉等样品中的铁 ,结果满意。     

具有可选服务的M/M/l排队模型的豫解集

运用线性算子及其共轭算子的谱之间的关系,研究具有可选服务的M/M/1排队模型主算子的豫解集,并得到在虚轴上除了零外其它所有点都属于该算子的豫解集.