Composition and thermal-induced effects on the optical constants of Ge20Se80−xBix thin films

 The effects of composition and thermal annealing near crystallization temperature, T_c on the optical and structural properties of Ge₂₀Se_80−xBi_x (x=0, 2.5, 5 and 7.5 at%) was investigated. The influence of incorporation Bi content in Ge₂₀Se_80−xBi_x system results in a gradual decrease in the indirect optical gap from 1.89 to 1.44 eV, this behavior can be explained as increased tailing. On annealing, the optical band gap E_g decreases gradually for the crystallized films while the refractive index increases, this behavior can be attributed to transformation from amorphous to crystalline and was explained in the light of dangling bond model. The refractive index n of as-prepared and annealed films has been analyzed according to the Wwmple–DiDominico single oscillator model and the values of E_o and E_d were determined. The effect of annealing on the nature and degree of crystallization has been investigated by studying the structure using transmission electron microscope, X-ray diffraction and scanning electron microscope.     

A new upper bound formula for the ground state energies of N-boson systems

The energy E_N of an N-body system of pairwise interacting bosons is shown to satisfy the inequality, E_N < [N(N − 1)/n(n − 1)] E_n, where N > n 2. This inequality generalizes the Bruch-Sawada result, E₃ < 3E₂, and is superior in its predictive ability to Lim et al.'s .     

Theoretical investigation of image states of hydrogen covered Cu(100)

A model for atomic hydrogen covered Cu(100) is presented and the calculated energy spectrum of localized electronic states in the X gap of Cu(100) is discussed. These states form a series of unoccupied adsorption states (for n = 2,3,…) lying below the vacuum level V₀ and having energies E_n which satisfy the formula E_n = V₀−10/n²eV. The lowest state (n = 1) is expected to lie about 5.5 eV below the Fermi level.     

Total neutron cross sections and the nuclear Ramsauer effect (II). En = 0.5–42 MeV

Investigation at fourteen energies from 0.5 to 42 MeV and A 27 shows that a simple expression describes the σ_T(A,E) surface in the energy and mass number region mentioned above. For E 10 MeV the expression can be interpreted by the nuclear Ramsauer effect, while for E < 10 MeV a better approximation for the black-nucleus formula seems to be useful. The constant amplitude of oscillations suggests a weak volume absorption and a strong surface absorption.     

基于密度泛函理论的5~10元瓜环结构参数与前线轨道的计算

在气相环境中,使用密度泛函理论（DFT）优化由n个苷脲单元组成的瓜环[n]（CB[n]）（n=5~10）,并使用密度泛函（DFT）概念指数和Multiwfn软件包计算和分析CB[n]的结构参数、前线轨道能量和化学稳定性.结果表明：α-N结构最稳定,α=O、γ-γ、γ-H和β-H（2）结构的化学稳定性较差;以CB[6]为界,主要二面角的变化呈现中心对称的形式;随着苷脲单元n的增加,CB[n]的端口直径、空腔直径和圆外径线性增大;前线轨道E_HOMO、E_LUMO值及E_LUMO-E_HOMO值逐渐降低,化学活性逐渐增强、稳定性逐渐减弱;端口O原子是最大的亲电活性位点,LUMO的电子云分布主要与H原子有关,且次甲基H原子对LUMO电子云的贡献最大;次甲基C原子、亚甲基C原子和指向CB[n]端口方向的亚甲基H原子对LUMO的电子云分布具有抑制作用,抑制能力的大小为指向CB[n]端口方向的亚甲基H原子>亚甲基C原子>次甲基C原子.为研究瓜环的超分子组装提供理论依据.     

B$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;$lt;/sub$gt;Y($lt;i$gt;n$lt;/i$gt;=1–11)团簇的结构和电子性质

利用密度泛函理论TPSSh方法对B采用6-311+G(d), 对Y采用Lanl2dz相对论有效势基组, 研究了B_nY (n=1–11)团簇的平均结合能、二阶能量差分、最高分子占据轨道和最低空轨道之间的能级间隙、极化率和第一静态超极化率等物理化学性质. 结果表明, 随着尺寸的增大, B_nY (n=1–11)团簇的最低能量结构从平面逐步演变为立体结构. 随硼原子数n的增加, 团簇的平均结合能表明了较好的热力学稳定性, 有利于Y掺杂B团簇形成较大的块体材料.二阶能量差分表明基态B₃Y, B₅Y和B₇Y团簇较相邻团簇稳定. 能隙表明了基态B₃Y, B₅Y, B₇Y和B₉Y的化学稳定性较高. 综合说明B_nY (n=1–11)硼团簇中, 基态B₃Y, B₅Y和B₇Y具有较好的稳定性. 极化率表明基态B_nY团簇的电子结构随B原子的增加趋于紧凑, 第一静态超极化率表明基态B₅Y, B₄Y, B₃Y和B₆Y平面结构的团簇具有明显的非线性光学性质, 为寻找性能优异的非线性光学材料提供了一定的参考. 关键词： 密度泛函TPSSh方法 nY (n=1–')" href="#">B_nY (n=1– 11)团簇 几何结构 电子性质     

Thermoelectric power and irreversibility field of (Hg,Tl)2Ba2Can−1CunOy (n=2–5) superconductors

We have measured the thermoelectric power, S, and the irreversibility field, H_irr, of the superconducting samples of (Hg,Tl)₂Ba₂Ca_n−1Cu_nO_y (n=2–5). S values for the (Hg,Tl)-22(n−1)n above their T_c's drastically increase with increasing n. Judging from the S values at room temperature, the n=2 and 3 samples are located in the overdoped region, the n=4 is in the almost optimally doped and the n=5 is in the underdoped region. H_irr values for the n=4 and 5 samples are higher than those for the as-synthesized and annealed n=3 samples. It is considered that the enhancement in H_irr is due not only to the increase of hole concentration but to the increase in the number of CuO₂ sheets.     

On the link between strong and weak coupling expansions for the SU(2) lattice gauge theory

The intermediate region between the strong and weak coupling expansions of SU(2) lattice gauge theory is analyzed by inverting the strong coupling series of the average plaquette energy E_p(J).

Taking into account the weak coupling behaviour too, we get Padé approximants for J(E_p) valid in the whole physical region. The zeros of pJ/pE_p are mapped into singularities of E_p(J); they occur for complex values of J and give rise to a peak in the specific heat in fair agreement with the Monte Carlo simulation data. The variable E_p is further used to analyze the strong coupling expansions for the roughening indicator, the string tension and the mass gap.     

SimGen(m+n=9)团簇结构和电子性质的计算研究

硅锗团簇结构与电子性质的研究对于研发新型微电子材料具有重要意义. 将遗传算法和基于密度泛函理论的紧束缚方法相结合, 研究了Si_mGe_n(m+n=9)团簇的原子堆积结构和电子性质. 计算结果发现, Si_mGe_n(m+n=9) 团簇存在两种低能原子堆积稳定构型: 带小金字塔的五边形双锥堆积和带桥位Ge原子的四面体紧密堆积. 随着团簇内锗原子数目的逐渐增加, 两种堆积结构均出现明显的转变, 其中最低能量的几何结构由单侧带相邻双金字塔的五边形双锥结构转变为双侧带相邻单金字塔的五边形双锥结构. 随着原子堆积结构的变化, 团簇内原子电荷分布及电子最高占据轨道与电子最低未占据轨道的能隙随团簇内所含硅和锗元素组分的不同呈现出明显的差异.     

虚阴极产生微波的一些基本特性

用Vlasov-Poisson方程对相对论电子束在单板、双板间的传播过程进行了数值模拟,给出了单板模型空间电荷积累最大的位置,不同位置上的电流J、电子数密度n、电场E的振荡频率随入射电子数密度n₀、入射速度v₀的变化关系,双板模型空间电荷积累最大的位置,J、n、E的振荡频率随入射流J₀及两板间距离的变化关系。虚阴极位置的数值结果与稳态理论给出的结果相近,它的振荡频率符合经验公式(1~√2π)ω_peb。单板时入射电子数密度按速度服从高斯分布,能散△E_n/E_n < 10%时的数值结果给出与单能情况基本相同的结论。     

Measurements of fragment mass, charge and kinetic energy distributions in thermal neutron fission of U with a back-to-back ΔE-E detector system

A simultaneous measurement of mass (M), charge (Z) and kinetic energy (E_k) distributions of fragments in thermal-neutron fission of ²³⁵U has been carried out using a back-to-back ΔE-E detector system. A pair of gridded ionization chambers filled with P-5 gas measured the energy losses ΔE₁, ΔE₂ of the complementary fragments in the gas, and the residual fragment energies were measured with a pair of semiconductor detectors. The four-parameter data were analysed to obtain fragment Z-distributions using the mass-momentum conservation relations to obtain M and then using the dependence of ΔE on E/M and Z. The charge resolution for the light-fragment group was determined at the gas pressures of 44, 150, 270 Torr and the best Z-resolution was obtained at 270 Torr. The data at this latter gas pressure were analysed to obtain the variances σ²_z of the fragment charge distributions for different E_k windows and this was compared with the measured variances σ²_A of the fragment mass distribution as a function of E_k as obtained by twoparameter measurements of the correlated fragment energies. The dependence of the measured variances σ²_A, σ²_Z on E_k is considered with a view to learning about the degree of neutron-proton correlations in the nucleon exchanges taking place during the mass division in fission, in analogy with that used in the case of heavy-ion deep inelastic collisions (DIC). The variation of σ²_A/σ²_z with E_k observed in the present work, which is somewhat similar to that seen in heavy-ion DIC, implies that the fragment mass division in fission is governed by nucleon-exchange processes, where the degree of neutron-proton correlations is dependent on the total kinetic energy E_k. While for very large E_k the neutron-proton motion in the exchange processes is found to be uncorrelated, for lower E_k values the motion is seen to be correlated. Implications of these results regarding the applicability of fission models such as statistical model are pointed out.     

Electrical conductivity, optical and metal–semiconductor contact properties of organic semiconductor based on MEH-PPV/fullerene blend

The electrical conductivity, optical and metal–semiconductor contact properties of the MEH-PPV:C₇₀ organic semiconductor have been investigated. The electrical conductivity results show that the MEH-PPV:C₇₀ film is an organic semiconductor. The optical band gap of the film was found to be 2.06 eV and the fundamental absorption edge in the film is formed by the direct allowed transitions. The refractive index dispersion curve of the film obeys the single oscillator model and E_d and E_o dispersion parameters were found to be 10.61 and 3.89 eV, respectively. The electrical characterization of the ITO/MEH-PPV:C₇₀ diode have been investigated by current–voltage characteristics. ITO/MEH-PPV:C₇₀ diode indicates a non-ideal current–voltage behavior with ideality factor n (2.50) and barrier height φ_B (0.90 eV) values.     

Kinetics study of a-Se80Te20−xPbx using non-isothermal crystallization

The kinetics of crystallization in Se₈₀Te_20−xPb_x (x=0, 2, 6 and 10) glasses is studied by non-isothermal method using differential scanning calorimetry (DSC). DSC is performed at different heating rates of 5, 10, 15 and 20 K/min. The values of glass transition and crystallization temperatures are found to be composition and heating-rate dependent. From the heating-rate dependence of the glass transition and crystallization temperatures, the activation energy of crystallization (ΔE_c) and order parameter (n) are calculated.     

Electronic structure investigation of the Ag(1 1 0)(n×1)O surfaces––new photoemission results for an old problem

We have used angle-resolved photoelectron spectroscopy to investigate the occupied antibonding electron states of the Ag(1 1 0)(n×1)O surface along different directions in the surface Brillouin zone. We present experimental evidence that several earlier results obtained along (along the Ag–O chains) contain admixtures from contamination, most probably from carbonate-like contributions. New results are obtained along and (perpendicular to the chains). These data indicate that the n=2 structure is stabilized by repulsive electronic interaction between neighbouring chains, which diminishes drastically for n=3 and disappears almost completely at n4. This observation points to a strain field within the substrate which stabilizes the geometry between n=3 (interchain distance 8.7 Å) and n=8 (23.1 Å). Its existence is indirectly seen in the n-dependence of the surface phonon energies at , which can be explained quantitatively by umklapp-processes induced by the lateral periodicity of the strain field. We compare our photoemission results for (2 × 1)O with available surface band structure calculations.     

On matching conditions in the WKB method

The modified matching conditions for quasiclassical wave functions on both sides of a turning point for the radial Schrödinger equation have been obtained. They differ significantly from the usual Kramers condition which holds for the one-dimensional case. Namely, the ratio C₂/C₁ in the subbarrier and the classical allowed regions is not a universal constant ( , as usual), but depends on the values of the orbital angular momentum l, energy E and on the behaviour of the potential V(r) at r → 0. The comparison with exact and numerical solutions of the Schrödinger equation shows that the modified matching conditions not only make the quasiclassical approximation in the subbarrier region asymptotically exact within the n → ∞ limit, but also considerably enhances its accuracy even in the case of small quantum numbers, n 1. The power-law, funnel and short-range potentials are considered in detail.     

Nonadiabatic superconductivity in K3C60 and Rb3C60

We discuss the validity of Migdal–Eliashberg theory applied to the superconductor fullerides K₃C₆₀ and Rb₃C₆₀. Recently, the relevant superconductor properties have been measured, like the isotope coefficient, the energy gap and critical temperatures for these compounds and compared with their optical properties. They all present a very disperse band of phonon frequencies, running from very small to very large energies, the latter being close to the Fermi edge. Therefore, these materials exceed the limit of validity of the adiabatic Migdal theorem, measured with a nonadiabatic parameter m=w₀/E_F, where w₀ is a characteristic phonon frequency and E_F=250 meV, the Fermi level. We examine previous theories incorporating vertex corrections into the Eliashberg equations to deal with such a situation. We compare these approaches by calculating the critical temperatures using a multimodal Eliashberg spectral function ²F(w) to study the contribution of the various phononic modes. We arrive at the conclusion that the optical modes, not the intramolecular ones, are among those which maximize T_c independently of including vertex corrections or not. This result goes in the direction to understand why doped fullerides A₃C₆₀ are superconductors.     

量子计算正三角形腔内的氢负离子光剥离截面

用传统量子力学方法研究了横截面为正三角形的腔内氢负离子光剥离, 得到了光剥离截面随能量变化的解析表达公式. 该公式还给出了剥离截面的阈值行为. 进一步研究发现, 当氢负离子处于正三角形一角附近时, 用量子力学方法得到的结果与氢负离子处于60°角域内时使用闭合轨道理论得到的结果一致.     

Roles of voltage in semi-insulating GaAs photoconductive semiconductor switch

An experimental study of leakage current is presented in a semi-insulating(SI) Ga As photoconductive semiconductor switch(PCSS) with voltages up to 5.8 kV(average field is 19.3 kV/cm). The leakage current increases nonlinearly with the bias voltage increasing from 1.2×10~(-9)A to 3.6×10~(-5)A. Furthermore, the dark resistance, which is characterized as a function of electric field, does not monotonically decrease with the field but displays several distinct regimes. By eliminating the field-dependent drift velocity, the free-electron density n is extracted from the current, and then the critical field for each region of n(E) characteristic of PCSS is obtained. It must be the electric field that provides the free electron with sufficient energy to activate the carrier in the trapped state via multiple physical mechanisms, such as impurity ionization, fielddependent EL2 capture, and impact ionization of donor centers EL10 and EL2. The critical fields calculated from the activation energy of these physical processes accord well with the experimental results. Moreover, agreement between the fitting curve and experimental data of J(E), further confirms that the dark-state characteristics are related to these field-dependent processes. The effects of voltage on SI-Ga As PCSS may give us an insight into its physical mechanism.     

Optical absorption, disorder and the Anderson transition

The optical gap, E_g, of amorphous indium-oxide films is measured as a function of static disorder near the metal-insulator transition. On the insulating side of the transition the optical gap obeys a scaling relation, ΔE_g = -E_*Δg where E_* is of the order of the Fermi energy of the given sample and g≡K_Fl. These results are ascribed to the continuous shift of the mobility-edge in the conduction band with disorder.     

X-ray excited KLL and KLM Auger spectra of manganese

High resolution (ΔE < 1.5 eV) manganese KLL and KLM Auger spectra, obtained by photoexcitation, are persented, and the transition energies and intensities are compared with the experimental and theoretical data published earlier. Significant disagreement can be observed between the respective experimental intensity values in the cases of the most intense lines, and large differences are found between the experimental and the available theoretical transition energy values of the main peaks. The disagreements between the experimental data can be explained rather by the different chemical states of the manganese samples investigated in the separate experiments than by the different mechanisms of the Auger processes.