氮化铂在高压下的相变及弹性性质的第一原理计算

用PBE形式下的广义梯度近似（GGA）赝势平面波方法研究了氮化铂的结构相变以及弹性性质，计算了氮化铂的氯化钠（B1）、氯化铯（B2）、闪锌矿（B3）、纤维矿（B4）等四种结构并应用高压下的焓与压强的关系，得出在常温常压下B4结构是最稳定的结构，这与Yu 等人得的结果一致，且 B4→B1及B1→B2的相变压强分别发生在36.7 GPa和 185.4 GPa，同时，研究了B4结构在高压的弹性性质，发现弹性常数、体模量、剪切模量、压缩波速、剪切波速以及德拜温度均随着压强的增大而单调增大     

高压下ZnO的结构、弹性性质和吸收光谱的第一性原理研究

 运用基于密度泛函理论（DFT）的平面波赝势方法（PWP）,结合局域密度近似（LDA）以及广义梯度近似（GGA）,系统地研究了ZnO的纤锌矿结构（B4结构）,NaCl结构（B1结构）和CsCl结构（B2结构）在不同压强下的几何结构、弹性性质和吸收光谱。详细研究了ZnO发生的两次相变（B4→B1及B1→B2相变）,得到了不同近似下的相变压强,以及两次相变过程中其弹性常数随压强的变化,并分析了这种变化与相变的关系。发现在高压作用下,ZnO的吸收光谱发生蓝移。通过计算结果和实验结果的比较可以看出,LDA近似下的计算结果更加符合实验结果。     

高压下CaPo弹性性质和热力学性质的第一性原理研究

利用密度泛函理论的平面波赝势方法预测研究了CaPo从岩盐结构(B1结构)到氯化铯结构(B2结构)的相变以及B1结构CaPo高压下的弹性性质以及热力学性质等.通过等焓原理发现B1→B2的相变压力为22.8GPa. 同时计算了B1结构CaPo高压下的弹性常数以及剪切模量、杨氏模量等相关弹性参数,结果发现当压力超过20GPa时,B1结构CaPo开始不稳定了,这和等焓原理所得结果相符合. 最后通过Debye模型成功获取了B1结构C 关键词： 相变 弹性性质 热力学性质 CaPo     

高压下硫化钙的弹性和热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理平面波赝势方法结合准谐德拜模型研究NaCl结构的CaS在高压下的弹性和热力学性质.计算得到的零温零压下的晶格常数、体弹模量与实验值符合得很好.弹性常数和弹性模量随着压强的增大而增大.压强对体弹模量和热膨胀系数的影响大于温度的影响.热容随压强的升高而降低,在高温下热容接近于Dulong-Petit极限.通过求解Gibbs自由能计算得到B1结构和B2结构CaS的相变压为36.61 GPa.     

外压下VN相变和力学性质的第一性原理研究

运用基于赝势平面波基组的密度泛函程序VASP并结合Quantum ESPRESSO,Phonopy软件包对压力下VN的结构、力学性质、声子色散关系进行了第一性原理的研究.分别对NaCl型（B1）,CsCl型（B2）,WC型（Bh）三种构型的VN进行了计算,三种结构的体积能量曲线、焓压关系和声子谱表明在常压下六角WC结构与立方结构相比更稳定.随着压力增加VN由Bh结构到B1结构的相变点发生在30GPa左右,而B1结构到B2结构的相变点可能发生在150GPa左右.常压下三种结构的VN是力学稳定的,其弹性常数和弹性模量都有随压强的增大而增加的趋势,三者都是脆性材料.B1结构和B2结构坐标基矢方向上的杨氏模量数值与体对角线方向上的差距较大,体现出明显的各向异性.随压力的增加B1结构各向异性程度增大而B2结构各向异性程度减小     

高压下NH_4ClO_4结构、电子及弹性性质的第一性原理研究

研究高压下NH_4ClO_4的结构和性质对于NH_4ClO_4在固体推进剂和炸药的安全应用具有重要意义.采用基于色散校正密度泛函理论的第一性原理方法,研究了0—15 GPa静水压力下NH_4ClO_4的晶体结构、分子结构、电子性质和弹性性质,计算结果与实验值具有较好的一致性.在压强为1,4和9 GPa时,NH_4ClO_4的晶体参数、键长和分子构型等均出现不连续变化,说明了在压强作用下结构发生变化.随着压强增加,氢键增多且作用增强,由分子内氢键向分子内和分子间的氢键转变;导带态密度峰值增加,电子局域性增强,晶体内N-H和Cl-O共价键作用增强,带隙增大,不同相变区域内带隙呈线性关系.0—15 GPa条件下NH_4ClO_4的弹性常数满足力学稳定性标准,采用Voigt-Reuss-Hill方法计算了体积模量B,剪切模量G和杨氏模量E,根据Cauchy压力和B/G值,说明NH_4ClO_4属于韧性材料,随着压强增加韧性增强.     

压力下MoS_2的结构相变以及热动力学性质的第一原理研究

采用基于密度泛函理论的第一原理方法研究了层状MoS2在压力下的热动力学性质和相变机制.计算表明MoS2的2Hc结构在17.5GPa会相变到2 Ha结构,与此前理论结果20GPa基本一致.对比分析了两个结构在压力下的弹性常数、体模量、波速、德拜温度、线性体模量、热膨胀系数和定容热容等热动力学性质.研究表明MoS2的2 Hc和2 Ha结构在0~60GPa都满足力学稳定性条件,说明相变不是由于力学稳定性丧失导致,并且两个高压相在压力下呈现出较强的弹性各向异性,在0~50GPa内其a轴抗压缩均能力强于c轴.在相变机制上,Mulliken布居分析表明,随着压力增加,S原子向Mo原子转移电子以及Mo原子内s电子向d电子转移对MoS2从2 Hc结构相变到2 Ha结构起到重要作用.     

ZnSe相变、电子结构的第一性原理计算

基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对闪锌矿结构(ZB)和岩盐结构(RS)的ZnSe在0—20GPa高压下的几何结构、态密度、能带结构进行了计算研究,分析了闪锌矿结构ZnSe和岩盐结构ZnSe的几何结构.在此基础上,研究了ZnSe的结构相变、弹性常数、成键情况以及相变压强下电子结构的变化机理.结果发现:通过焓相等原理得到的ZB相到RS相的相变压强为15.3GPa,而由弹性常数判据得到的相变压强为11.52GPa,但在9.5GPa左右并没有发现简单立方相的出现;在结构相变过程中,sp3轨道杂化现象并未消除,Zn原子的4s电子在RS相ZnSe的导电性中起主要贡献.     

高压下MgO的热弹性研究

利用第一原理平面波赝势方法和广义梯度近似研究了广泛温度和压强范围内MgO的热弹性特性．MgO从低压NaCl到高压CsCl结构的相变压强为397 GPa，表明它在地球内部不会发生相变．在压强上升到150 GPa时，MgO的绝热弹性模量跟0 GPa时的实验值和其他赝势在高压下的计算结果基本一致．从0 GPa上升到20 GPa时，MgO的各向异性逐渐减小；在20?150 GPa时绝对值逐渐增大．MgO明显地违背了Cauchy条件，反应出非中心多体力是重要的．另外，MgO的热力学参量与实验也符合的很好．     

AlAs相变及热动力学性质的第一性原理研究

利用基于密度泛函理论的全势能线性糕模轨函法研究了闪锌矿（B3）,NiAs（B8）和岩盐（B1）结构的AlAs的相变、结构性质以及热动力学性质.对B3-B8和B3-B1结构的能量体积曲线做公切线,得到了B3→B8相变压力为5.44 GPa,并预测到B3→B1相变压力为6.46 GPa.同时计算了高压下B8相的结构性质,结果显示当V/V₀≈0.7—1.05时,c/a基本保持恒定（仅有约 0.2%的波动）;当V/V₀≈0.4—0.7,c/a随着V/V₀的减小而近似线性地增大.通过状态方程拟合,得到了AlAs的相对体积V/V₀与压强P的函数关系,B8相的状态方程与实验结果符合很好.最后利用准谐德拜模型得到了AlAs的体弹模量B随压力P的变化关系以及不同压强下热容C_V与温度T的关系. 关键词： 相变 热力学性质 第一性原理     

Guided-Wave Two-Dimensional Acousto-Optic Scanner Using Proton-Exchanged Lithium Niobate Waveguide

Two-dimensional scanning of a 0.6328 mum guided-light beam has been realized using noncolinear acousto-optic (AO) coplanar Bragg diffraction together with colinear AO guided-mode to substrate radiation-mode conversion in a Z-cut Xpropagation LiNbO3 proton-exchanged (PE) waveguide. The two surface acoustic (SAW) waves utilized are at the center frequencies of 500 and 200 MHz, propagating in the Y and X axes, respectively. Two-dimensional scanning of approximately 720 resolvable light beam spots, namely, 18 40 (horizontal vertical) scanning, has been demonstrated using a light beam of 1.0 mm aperture. The total number of resolvable beam spots can be greatly increased from 720 by simply utilizing SAW transducers of larger bandwidth and a light beam of greater aperture. It should also be possible to significantly increase the diffraction efficiency from 3 % by optimizing the parameters of the PE waveguide and the SAWs.     

Hybrid Wavelength and Code Division Multiple Access in Optical Networks

A review of schemes for multiple access in fiber optic networks shows that a hybrid of wavelength and code division multiple access (WCDMA) combines the best features of both. In particular, the hybrid scheme retains the large information carrying capacity of wavelength division multiple access (WDMA) and flexibility of code division multiple access (CDMA). In this paper WDMA, optical CDMA (OCDMA), and WCDMA networks are discussed. In OCDMA networks, concept of incoherent and coherent coding including inverse decoding and matched filter is introduced. The delay performance of both WDMA and WCDMA networks, under the simple suboptimum access protocols based on cyclic search, is computed. It has been shown quantitatively that tuning delay significantly affects the delay performance of both WDMA and WCDMA networks. Futhermore, delay performance of WCDMA networks is always better than the WDMA networks for the same tuning delay, load, and number of users.     

Effect ofγ-radiation on the spectral luminescence characteristics of impure cadmium tungstate crystals

Results of a study of the effect of γ-radiation on the spectral luminescence properties of cadmium tungstate crystals doped with silver, bismuth, and molybdenum cations are presented. Spectral characteristics of the nondnnnoped crystals are briefly described. Absorption and photo and X-ray luminescence spectra of the crystals taken before and after exposure to γ-radiation (5.5·10⁴ Gy) are compared. It is found that the spectral characteristics of the crystals doped with silver, bismuth, and molybdenum cations do not change markedly after the exposure. The relation between the type of impurity-induced defects, individual characteristics of the impurity cations, and the character of the effect of γ-radiation on the spectral luminescence properties of impure crystals is analyzed (preliminarily). Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 1, pp. 55–60, January–February, 1997.     

Research on beamforming method for dual-line array with space mismatch between the two line arrays

The performance of port/starboard discrimination of dual-line array will be seriously degraded when the space between the two line arrays of the dual-line array is mismatched. The directivity function of the delay-sum and delay-subtract beamforming is deduced and the port/starboard discrimination of the delay-sum and delay-subtract beamforming is also studied both under the ideal status and the status under which the space between the two line arrays of the dual-line array is mismatched. Analysis results show the delay-subtract beamforming has better performance of port/starboard discrimination. At last, the sea trial results demonstrate the theoretical results.     

Retrieval of ultraviolet skylight radiances and O3 slant column densities from balloon-borne limb spectrometer

With a novel light-weight and absolutely calibrated ultraviolet （UV） spectrometer, UV skylight radiances and O3 slant column densities are measured by balloon-borne limb measurements in Xinjiang area, China. UV skylight radiances measured at the height of 31 km are compared with the results from Modtran in the wavelength range from 290 to 420 nm. O3 slant column densities are derived from radiance spectra in the Huggins bands （320 - 335 nm） using differential optical absorption spectroscopy method. And the parameter exhibits a good correlation with the same value simulated by radiative transfer model （Tracy）. The O3 profile simultaneously measured by an O3 sonde is used as input in Tracy calculations. The O3 sonde is launched on the same balloon.     

Design optimization of highly sensitive LSPR enhanced surface plasmon resonance biosensors with nanoholes

For breaking through the sensitivity limitation of conventional surface plasmon resonance (SPR) biosensors, novel highly sensitive SPR biosensors with Au nanoparticles and nanogratings enhancement have been proposed recently.But in practice, these structures have obvious disadvantages.In this study, a nanohole based sensitivity enhancement SPR biosensor is proposed and the influence of different structural parameters on the performance is investigated by using rigorous coupled wave analysis (RCWA).Electromagnetic field distributions around the nanohole are also given out to directly explain the performance difference for various structural parameters.The results indicate that significant sensitivity increase is associated with localized surface plasmons (LSPs) excitation mediated by nanoholes.Except to outcome the weakness of other LSP based biosensors, larger resonance angle shift, reflectance amplitude, and sharper SPR curves' width are obtained simultaneously under optimized structural parameters.     

Polymer gratings based on photopolymerization for low-order distributed feedback polymer lasers

Novel polymer distributed feedback(DFB)gratings are fabricated based on photopolymerization to reduce lasing threshold of polymer lasers.A photopolymer formulation sensitive to 355-nm ultraviolet(UV)light is proposed for the fabrication of polymer gratings and it can be used to form polymer films by spin-coating process.A very low surface-relief depth ranging from 12.5 to about 1.0 nm has been demonstrated with a refractive-index modulation of about 0.012.The experimental results indicate that such polymer gratings have promising potentials for the fabrication of low-order DFB organic semiconductor lasers.     

A novel methodology for photometric compensation of projection display on patterned screen

We propose a novel methodology based on the projector-camera (ProCam) system to address the photometric compensation issue for the projection display on the patterned screen.The patterned screen is treated as the combination of a perfect white screen and a color modulator.The perfect white screen is used to automatically and accurately characterize the ProCam system offline using the polynomial model,and the parameters of the color modulator can be efficiently recovered by employing only two gray images based on the linear reflectance model.The experimental results show that the color artifacts of the display image can be greatly improved with this methodology,which demonstrates its feasibility and validity in the photometric compensation.     

Direction-of-arrival estimation using matrix spatial prefiltering approach

An approach to direction-of-arrival （DOA） estimation for multiple narrowband farfield signals is proposed. The technique uses a novel matrix spatial prefiltering approach. Specifically, a matrix filter is designed to spatially filter the incoming data snapshots. The un-wanted components arriving from the stopband angular sectors are attenuated and the desired components from the angular sector of interest pass with minimal distortion. The matrix filter spatially filters the element-space data and the output reserves the element-space data property, which makes it very useful by passing sensor data through a spatial prefilter prior to applying many other array processors to attenuate interferences and improve system performance. Several examples of DOA estimation problem are presented to illustrate the performance of the proposed spatial prefiltering approach. Results of simulation and real data show that the pre-filter can efficiently attenuate the spatial interferences and significantly improve the estimation and resolution capability of DOA estimators at low signal-to-noise ratios for the sources located inside the passband sector. In addition, the use of spatial prefilter makes it possible to estimate DOAs for multiple sources more than the number of the elements of an array.     

Quantum efficiency calibration of opto-electronic detector by means of correlated photons method

A new calibration method of detectors can be realized by using correlated photons generated in spontaneous parametric down-conversion (SPDC) effect of nonlinear crystal.An absolute calibration system of detector quantum efficiency is performed.And its principle and experimental setup are introduced.A continuouswave (CW) ultraviolet (351 nm),diode-pumped,frequency-doubled,and solid-state laser is used to pump BBO crystal.The quantum efficiencies of the photomultiplier at 633,702,and 789 nm are measured respectively.The coincidence peaks are observed using coincidence circuit.Some measurement factors including the filter bandwidth of trigger channel,the detector position alignment and polarization of the pump light are analyzed.The uncertainties of this calibration method are also analyzed,and the relative uncertainties of total calibration are less than 5.8%.The accuracy of this method could be improved in the future.