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91.
92.
利用基于第一性原理的全电子势线性缀加平面波方法计算了在碲镉汞材料中Hg空位所引起的晶格弛豫以及空位对周围原子成键机制的影响.通过成键过程中电荷密度的变化以及电荷转移的讨论,论述了碲镉汞材料Hg空位引起的弛豫以及这种弛豫产生的主要原因.通过态密度的计算和分析,发现Hg空位的形成将导致第一近邻阴离子Te的5s态能量向高能端移动了055eV,并借助Te 5s态电荷密度与成键电荷密度的计算结果,分析了引起该能态能量平移的主要原因.通过带边态密度变化以及Kohn-Sham(KS)单电子能级的计算和分析,得出了Hg
关键词:
碲镉汞
Hg空位
线性缀加平面波方法 相似文献
93.
为了提高激光探测的方位分辨率,实现对来袭激光的准确定位,选用了FPA-320x256-C型InGaAs焦平面阵列探测器作为光栅衍射型激光告警装置的核心元件。介绍了基于光栅衍射的激光波长和方向探测原理,在分析了探测器性能及参数的基础上设计了驱动电路。探测器在FPGA时序的控制下,输出模拟量通过高速AD进行采集,数据经缓存后存储在FPGA外扩的SRAM中,然后通过USB传送至PC机。上位机Labview采集原始数据,处理并显示。利用上述方法,完成了成像实验,采用波长为1 550和980 nm的激光器从不同角度进行入射,对探测得到的衍射图像进行分析,判断出零级和一级的位置,根据光栅衍射理论,计算出相应波长和二维方向入射角,结果显示波长误差小于10 nm,入射角误差小于1°。 相似文献
94.
采用平面波展开法模拟二维光子晶体在E极化和H极化下的能带结构,研究Ge基二维正方晶格光子晶体的填充比以及晶格排列结构对最大禁带宽度的影响。结果表明:在空气背景材料中填充Ge柱的介质柱结构中,可产生TE、TM带隙,且各方向完全带隙出现在r/a=0.19~0.47范围内,最大完全帯隙禁带宽度可以达到0.064(归一化频率);在选取Ge为背景材料的空气孔型结构中,同样可产生TE、TM带隙,且各方向完全带隙出现在r/a=0.46~0.49范围内,最大完全帯隙禁带宽度可以达到0.051(归一化频率)。同时,不论在介质柱型还是空气孔型结构中,带隙宽度都随着r/a的增大呈先增大后减小的趋势。 相似文献
95.
因为k-平面聚类算法(kPC)和k-中心平面聚类算法(kPPC)构建的聚类中心平面是无限延伸的,这会影响聚类的性能,所以提出了局部的k-中心平面聚类(L-kPPC)算法.此算法在kPPC中引入了k-均值聚类算法(k-mean),这样使得样本点都聚集在类中心周围.L-kPPC利用了各聚类中心平面的局部特征构建类中心平面,... 相似文献
96.
Sergey P. Gavrish 《Journal of computational chemistry》2012,33(27):2173-2179
Fairly accurate approximate expressions for commonly used characteristics of non‐planarity of trigonal sp2‐hybridized centers are reported. It is shown that the behavior of all these parameters as a function of bond angles (α, β, γ) is determined primarily by the square‐root of the difference [360° ? (α + β + γ)]. This quantity is proposed as a new versatile measure of pyramidalization. © 2012 Wiley Periodicals, Inc. 相似文献
97.
Branch-and-Cut algorithms for general 0–1 mixed integer programs can be successfully implemented by using Lift-and-Project (L&P) methods to generate cuts. L&P cuts are drawn from a cone of valid inequalities that is unbounded and, thus, needs to be truncated, or normalized. We consider general normalizations defined by arbitrary closed convex sets and derive dual problems for generating L&P cuts. This unified theoretical framework generalizes and covers a wide group of already known normalizations. We also give conditions for proving finite convergence of the cutting plane procedure that results from using such general L&P cuts. 相似文献
98.
Rafail N. Gasimov 《Journal of Global Optimization》2002,24(2):187-203
In this paper we present augmented Lagrangians for nonconvex minimization problems with equality constraints. We construct a dual problem with respect to the presented here Lagrangian, give the saddle point optimality conditions and obtain strong duality results. We use these results and modify the subgradient and cutting plane methods for solving the dual problem constructed. Algorithms proposed in this paper have some advantages. We do not use any convexity and differentiability conditions, and show that the dual problem is always concave regardless of properties the primal problem satisfies. The subgradient of the dual function along which its value increases is calculated without solving any additional problem. In contrast with the penalty or multiplier methods, for improving the value of the dual function, one need not to take the penalty like parameter to infinity in the new methods. In both methods the value of the dual function strongly increases at each iteration. In the contrast, by using the primal-dual gap, the proposed algorithms possess a natural stopping criteria. The convergence theorem for the subgradient method is also presented. 相似文献
99.
Jerry L. Bona S. M. Sun Bing-Yu Zhang 《Transactions of the American Mathematical Society》2002,354(2):427-490
The Korteweg-de Vries equation was first derived by Boussinesq and Korteweg and de Vries as a model for long-crested small-amplitude long waves propagating on the surface of water. The same partial differential equation has since arisen as a model for unidirectional propagation of waves in a variety of physical systems. In mathematical studies, consideration has been given principally to pure initial-value problems where the wave profile is imagined to be determined everywhere at a given instant of time and the corresponding solution models the further wave motion. The practical, quantitative use of the Korteweg-de Vries equation and its relatives does not always involve the pure initial-value problem. Instead, initial-boundary-value problems often come to the fore. A natural example arises when modeling the effect in a channel of a wave maker mounted at one end, or in modeling near-shore zone motions generated by waves propagating from deep water. Indeed, the initial-boundary-value problem
studied here arises naturally as a model whenever waves determined at an entry point propagate into a patch of a medium for which disturbances are governed approximately by the Korteweg-de Vries equation. The present essay improves upon earlier work on (0.1) by making use of modern methods for the study of nonlinear dispersive wave equations. Speaking technically, local well-posedness is obtained for initial data in the class for \frac34$"> and boundary data in , whereas global well-posedness is shown to hold for when , and for when . In addition, it is shown that the correspondence that associates to initial data and boundary data the unique solution of (0.1) is analytic. This implies, for example, that solutions may be approximated arbitrarily well by solving a finite number of linear problems.
studied here arises naturally as a model whenever waves determined at an entry point propagate into a patch of a medium for which disturbances are governed approximately by the Korteweg-de Vries equation. The present essay improves upon earlier work on (0.1) by making use of modern methods for the study of nonlinear dispersive wave equations. Speaking technically, local well-posedness is obtained for initial data in the class for \frac34$"> and boundary data in , whereas global well-posedness is shown to hold for when , and for when . In addition, it is shown that the correspondence that associates to initial data and boundary data the unique solution of (0.1) is analytic. This implies, for example, that solutions may be approximated arbitrarily well by solving a finite number of linear problems.
100.
In this paper, we establish lower bounds for n-term approximations in the metric of L
2(I
2
) of characteristic functions of plane convex subsets of the square I
2
with respect to arbitrary orthogonal systems. It is shown that, as n, these bounds cannot decrease more rapidly than
. 相似文献