高压下ZnS的电子结构和性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法，计算研究了闪锌矿结构的ZnS晶体在不同的外界压强下的电子结构. 通过分析发现，随着外界压强的增大，晶格常数和键长在不断缩小，从S原子向Zn原子转移的电荷越来越少，Zn—S键的共价性逐渐增强，Zn原子和S原子的态密度都有不同程度的变化，而且还有向低能量移动的趋势. 当外界压强达到24GPA时，ZnS从直接带隙半导体变成间接带隙半导体，而且随着压强的增大，间接带隙逐渐变小，直接带隙逐渐增大. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论     

The effect of electronic orbital interactions on p-type doping tendency in ZnO series： First-principles calculations

The electronic structures and optical properties of B3 ZnO series of Znelectronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendency,electronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendencyProject supported by the National Natural Science Foundation of China (Grant No~10625416).2007-04-252007-06-18The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.     

准滑模控制应用于行人通道的交通瓶颈

单向行人交通在瓶颈处极易发生堵塞,设置障碍会阻碍行人通行,却能保证瓶颈处通畅.本文将准滑模控制引入LWR模型中,理论推导控制变量.在三车道宏观交通流模型基础上,模拟瓶颈处的障碍对行人流的影响,解释设置障碍的作用.研究表明准滑模控制变量的设置与阈值有关,当阈值对应基本图的流量最大点时,行人流量能保持最大值,达到提高单向行人交通瓶颈处的行人流通过效率. 关键词： 交通瓶颈 准滑模控制 LWR模型     

Electrical properties of neodymium doped CaBi4Ti4O15 ceramics

Neodymium doped bismuth layer structure ferroelectrics (BLSFs) ceramics CaBi_4−xNd_xTi₄O₁₅ (x=0, 0.25, 0.50, 0.75) were prepared by solid-state reaction method. X-ray diffraction pattern showed that single phase was formed when x=0-0.75. The refined lattice parameters showed that a (b) axes decrease at x=0.25 and increase with more Nd³⁺ dopant. The effects of Nd³⁺ doping on the dielectric and ferroelectric properties of CaBi₄Ti₄O₁₅ ceramics are studied. Nd³⁺ dopant decreased the Curie temperature linearly, and the dielectric loss, tan δ, as well. The remnant polarization of Nd³⁺ doped CaBi₄Ti₄O₁₅ ceramics was increased by 80% at x=0.25, while more Nd³⁺ dopant decreased the remnant polarization. CaBi_3.75Nd_0.25Ti₄O₁₅ ceramics had the largest piezoelectric constant d₃₃. The structure and properties of CaBi_4−xNd_xTi₄O₁₅ ceramics showed that Nd³⁺ may occupy different crystal locations when Nd³⁺ content x is less than 0.25 and more than 0.50.     

Synthesis and luminescence properties of red-emitting phosphors NaY0.87Eu0.13(WO4)1.2(MoO4)0.8

A series of NaY_1−yEu_y(WO₄)_2−x(MoO₄)_x (x=0−2 and y=0.06−0.15) phosphors have been prepared by a combustion route. X-ray powder diffraction, photoluminescence excitation and emission spectra were used to characterize the resulting samples. The excitation spectra of these phosphors show the strongest absorption at about 396 nm, which matches well with the commercially available n-UV-emitting GaN-based LED chip. Their emission spectra show an intense red emission at 616 nm due to the ⁵D₀→⁷F₂ electric dipole transition of Eu³⁺. As the Mo content increases, the intensity of the ⁵D₀→⁷F₂ emission of Eu³⁺ activated at wavelength of 396 nm increases and reaches a maximum when the relative ratio of Mo/W is 2:3. The intense red-emission of the tungstomolybdate phosphors at near-UV excitation suggests that the material is a potential candidate for white light emitting diode (WLEDs).     

Unidirectional transmission realized by two nonparallel gratings made of isotropic media

We realize a unidirectional transmission by cascading two nonparallel gratings (NPGs) made of isotropic, lossless, and linear media. For a pair of orthogonal linear polarizations, one of the gratings is designed as a polarizer, which is a reflector for one polarization and a transmitter for the other; another grating is designed as a polarization converter, which converts most of one polarized incident wave into another polarized transmitted wave. It is demonstrated by numerical calculation that more than 85% of the incident light energy can be transmitted with less than 1% transmission in the opposite direction for linearly polarized light at normal incidence, and the relative bandwidth of the unidirectional transmission is nearly 9%. The maximum transmission contrast ratio between the two directions is 62 dB. Unlike one-way diffraction grating, the transmitted light of the NPGs is collinear with the incident light, but their polarizations are orthogonal.     

Porous WO3 from anodized sputtered tungsten thin films for NO2 detection

In this paper, porous WO₃ films were prepared by anodic oxidation of metallic tungsten (W) films deposited on alumina substrates. The structural and morphological properties of the porous WO₃ films were investigated using field emission scanning electron microscope (FESEM) and X-ray diffraction (XRD). A large number of cracks appeared on the surface of films after anodization, which makes the films porous. The porous WO₃ sensors achieved their maximum response values to NO₂ at a low operating temperature of 150 °C. The porous WO₃ sensors showed high response values, great stability and fast response-recovery characteristics to different concentration of NO₂ gas due to the high specific surface area and special structural and morphological properties.     

高散射介质中光子扩散成像的线性平移不变性

运用微扰理论探讨了光子扩散成像的线性平移不变性,阐明了光子扩散成像用于生物组织这一高散射介质结构与功能成你的信号形成机理.光子扩散成像所得的图像是介质内部异常结构通过光子扩散成像系统的响应.光子扩散成像系统的作用可用一个脉冲响应函数来表征.     

A class of binary cyclic codes with five weights

In this paper, the dual code of the binary cyclic code of length 2 n-1 with three zeros α, α t 1 and α t 2 is proven to have five nonzero Hamming weights in the case that n 4 is even and t1 = 2 n/2 + 1, t2 = 2 n-1-2 n/2+1 + 1 or 2 n/2 + 3, where α is a primitive element of the finite field F 2 n . The dual code is a divisible code of level n/2+1, and its weight distribution is also completely determined. When n = 4, the dual code satisfies Ward's bound.