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.     

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.     

统计优化迭代法测量质子交换波导折射率分布

提出了一种用于拟合测量渐变波导的折射率分布的新的理论处理。该方法把统计优化手段导入循环迭代法 ,可适用于费米函数这一类曲线变化范围大、且有多个自变量的函数。实验上用焦磷酸质子交换制备了LiNbO3波导样品 ,用该方法对退火后的折射率分布作了测量拟合 ,折射率拟合值与实验值的均方差为± 8.2× 10 - 4。     

斜角入射沉积法制备渐变折射率薄膜的折射率分析

斜角入射沉积法是一种制备薄膜的新颖方法,它可以用来制备渐变折射率薄膜.本文首先探讨了膜料的沉积入射角为α,薄膜柱状生长倾斜角为β时的薄膜的填充系数;之后利用drude理论,分析研究了斜角入射沉积法制备渐变折射率薄膜的折射率与薄膜的入射角和生长方向的关系. 关键词： 斜角入射沉积 渐变折射率 填充系数     

A new trust region technique for the maximum weight clique problem

A new simple generalization of the Motzkin-Straus theorem for the maximum weight clique problem is formulated and directly proved. Within this framework a trust region heuristic is developed. In contrast to usual trust region methods, it regards not only the global optimum of a quadratic objective over a sphere, but also a set of other stationary points of the program. We formulate and prove a condition when a Motzkin-Straus optimum coincides with such a point. The developed method has complexity O(n³), where n is the number of vertices of the graph. It was implemented in a publicly available software package QUALEX-MS.Computational experiments indicate that the algorithm is exact on small graphs and very efficient on the DIMACS benchmark graphs and various random maximum weight clique problem instances.     

宽带放大器用碲基掺铒光纤结构参量的设计考虑

利用光波导理论及均匀展宽四能级模型，研究了宽带放大器用阶跃型折射率分布碲基掺铒光纤的结构参量—纤芯半径和相对折射率差的设计考虑.理论研究表明，在单模传输条件下，为获取最大信号增益，宜选择相对折射率差大的碲基掺铒光纤来构建光纤放大器.相对折射率差一定的情况下，在高泵浦功率、小信号输入或光纤长度短于各信道最佳增益长度时，选择纤芯半径大的碲基掺铒光纤可以得到大的信号增益；反之，宜选择纤芯半径小的碲基掺铒光纤.     

Widely tunable long-period fiber grating with nm-thick higher refractive index film overlay

By introducing a four-layer step-index waveguide modeling, the characteristics of long-period fiber grating (LPFG) with an nm-thick film overlay, which has higher refractive index than that of fiber cladding are investigated in detail. The influence of both the overlay thickness and refractive index on the tuning ability of LPFG is analyzed. The numerical results demonstrate that spectral response of LPFG is divided into three distinct regions as the overlay deposition increases and the shift of resonant wavelength is drastic in some special thickness range. In conjunction with higher-order cladding mode coupling and fiber cladding etching, the sensitivity of LPFG to the overlay refractive index is enhanced significantly and over 120 nm resonant wavelength tunable range is achieved.     

Cyclic cohomology and algebra extensions

We construct a spectral sequence to study cyclic cohomology for an extension A = R/I of algebras. When R is a free algebra we describe the cyclic cohomology of A in terms of traces defined on R or powers of I. Explicit cyclic cocycles representing the cyclic cohomology class belonging to the trace are constructed as analogues of Chern character and Chern-Simons forms.Dedicated to Alexander Grothendieck     

Generalized indices of operators inB(H)

A generalized dimension is further developed. Here subtraction and addition of two generalized dimensions are defined, so that the operations: ∞ ± n = ∞, ∞ + ∞ = ∞, which used to play an inflexible role, are refined and moreover, ∞ - ∞, which used to be meaningless, is done in sense. Then generalized index for semi-Fred-holm operators is developed to wholeB(H), i.e. all of bounded linear operators in Hilbert spaceH. Theorem 2.2 is proved with an example, which is in contradiction to a known proposition for semi-Fredholm operators in form, practically a refined result of the known proposition. Then, it is proved thatB(H) is the union of countably many disjoint arewise connected sets over all the generalized dimensions ofB(H). Project supported by the National Natural Science Foundation of China     

高温超导磁体指数损耗分析

本论文对高温超导磁体指数损耗(HTS index loss)的特点进行了分析.通过数值模拟,研究了由20个双饼组成的高温超导磁体在20k的温度下磁体的指数损耗,对每个双饼以及每匝线圈的指数损耗进行了计算,对整个磁体的指数损耗随电流变化情况进行了研究.在磁体的两端加上铁轭改变磁场的分布后,可以看出,铁轭可以有效地减少磁体上的指数损耗.