CeO2的电子结构，光学和晶格动力学性质：第一性原理研究

基于考虑了Ce-4f电子间的库仑作用U和交换作用J的LDA+U方案,应用第一性原理计算系统研究了CeO₂的电子结构,光学和晶格动力学性质.电荷密度和电子局域函数的分布特征表明,CeO₂是属于共价键的绝缘体.介电常数、玻恩有效电荷张量和声子色散曲线的计算值和相应的实验结果符合得比较好. 关键词： 电子结构 光学性质 晶格动力学 第一性原理计算     

Luminescent properties of Sr5(PO4)3 Cl:Eu2+, Mn2+ as?a?potential phosphor for UV-LED-based white LEDs

Eu²⁺ and Mn²⁺ co-activated Sr₅(PO₄)₃Cl phosphors with blue and orange color double emission bands, under a broad-band excitation wavelength range of 340–400 nm, were synthesized by the solid-state reaction. It was found that the processing parameters, including the fluxes, annealing time and activators concentrations, affect the emission intensity and other luminescent properties. Energy transfer between Eu²⁺ and Mn²⁺ was discovered and the transfer efficiency was also estimated based on relative intensities of Eu²⁺ and Mn²⁺ emission. Thus the relative strength of blue and orange emission intensities could be tuned by varying the relative concentration of Eu²⁺ and Mn²⁺. Since the photoluminescence excitation spectra of the newly developed Sr₅(PO₄)₃Cl:Eu²⁺, Mn²⁺ phosphors exhibit a strong absorption in the range of 340–400 nm, they are promising for producing UV-LED-based white LEDs.     

热管管排组合对露点腐蚀温度影响研究

比较了间壁式传热和分离式热管传热对热侧面积相等的情况下在低温烟气中的的传热,并在同样总面积比的情况下,做多种热管管排组合,通过管排组合改变热管换热器局部的温度分布,总结有利于避免露点腐蚀发生的管排组合规律。     

Simulation study on terahertz vibrational absorption in liquid crystal compounds

The terahertz (THz) spectrum absorptions of nematic liquid crystal (LC) material, i.e. N-(p-methoxybenzylidene)-p-butylaniline (MBBA), and its relevant compounds are simulated in this paper by using the density functional theory (DFT) method. A strong absorptive frequency is located at 3.65 THz for the MBBA, which is in agreement with experimental data found in the literature. The result suggests that the DFT method is effective for dealing with the anisotropic nematic LC compounds.     

多面转镜激光器扫频光学相干层析成像系统的全光谱重采样方法

在多面转镜激光器扫频光学相干层析成像系统中,激光器存在着输出光谱错位与扫频范围波动的问题.目前的重采样方法中,普遍利用互相关运算校正光谱错位,并进行大范围的截取,保证扫频范围的一致性,但这会导致成像信噪比与分辨率的降低.本文用马赫-曾德尔干涉仪(MZI)采集到的干涉信号对扫频范围波动的问题进行了详细的测量与分析,其中干涉信号的解缠相位曲线的非随机性和平行性,表明该类激光器输出光谱的波长分布具备一致性.在此基础上,提出了一种用最长扫频范围的MZI干涉信号,对样品干涉信号进行时域光谱对齐、然后进行一对多插值的重采样方法.实验与分析表明,该方法利用了所有的光谱信号,保证了样品干涉信号的能量利用率,能有效提高图像的信噪比与分辨率.     

GaN/In_xGa_(1-x)N型最后一个量子势垒对发光二极管内量子效率的影响

GaN/In_xGa_(1-x)N型最后一个量子势垒结构能有效提高发光二极管(LED)器件内量子效率,缓解LED效率随输入电流增大而衰减的问题.本文综述了该结构及其结构变化——In组分梯度递增以及渐变、GaN/In_xGa_(1-x)N界面极化率改变等对改善LED器件性能的影响及优势,归纳总结了不同结构的GaN/In_xGa_(1-x)N型最后一个量子垒的工作机理,阐明极化反转是该结构提高LED性能的根本原因.在综述该结构发展的基础之上,通过APSYS仿真计算,进一步探索和深入分析了该结构中In_xGa_(1-x)N层的In组分及其厚度变化对LED内量子效率的影响.结果表明:In组分的增加有助于在GaN/In_xGa_(1-x)N界面产生更多的极化负电荷,增加GaN以及电子阻挡层处导带势垒高度,减少电子泄漏,从而提高LED的内量子效率;但GaN/In_xGa_(1-x)N型最后一个量子势垒中In_xGa_(1-x)N及GaN层厚度的变化由于会同时引起势垒高度和隧穿效应的改变,因而In_xGa_(1-x)N和GaN层的厚度存在一个最佳比值以实现最大化的减小漏电子,提高内量子效率.     

Open‐cage fullerenes as tailor‐made container for a single water molecule

Water is the most important liquid on earth. Clusters of water have been investigated extensively in an effort to understand the bulk property of water. But the behavior of single water molecule without H‐bond has been rarely studied. Open‐cage [60]fullerenes have been shown to trap a single water molecule selectively over molecules with comparable size and act as the smallest “water bottle”. Copyright © 2013 John Wiley & Sons, Ltd.     

第一性原理研究硫化镉高压相变及其电子结构与弹性性质

采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C₄₄随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C₁₁, C₁₂随压强增加而增大, 并且C₄₄保持稳定, 说明RS相具有良好的高压稳定性与力学性能. 关键词： 第一性原理 相变 电子结构 弹性性质     

Negative slope of resistivity–temperature curve and positive magnetoresistance in antiperovskite ZnCNi3−x Mn x (1.15≤x≤1.5)

In antiperovskite intermetallics ZnCNi_3?x Mn _x , the negative slope coefficient (NSC) dρ/dT of resistivity–temperature curves is observed when x=1.15,1.25,1.4,1.5. The sample with x=1.25 shows a semiconductor-like behavior in the whole temperature range of 15–290 K. By study of the magnetization, magnetoresistance, and low-temperature X-ray diffraction, it is found that Mn dopant significantly affects the physical properties of ZnCNi_3?x Mn _x by changing both the carrier density and the magnetism. The origin of the NSC dρ/dT can be ascribed to the change of hole-like carrier density, which is adjusted by Mn content. The existence of hole-like carriers can be understood rationally by the two-band model. The change of sign of magnetoresistance from positive to negative has been observed in ZnCNi_3?x Mn _x with the change of Mn content, which could be ascribed to the competition between the contribution from field-induced suppression of the thermally excited ferromagnetic spin fluctuations and the Lorentz contribution. When Mn content is low, the Lorentz contribution dominates the sign of magnetoresistance. On the other hand, when Mn content is high, the contribution from field-induced suppression of the thermally excited ferromagnetic spin fluctuations dominates the sign of magnetoresistance.