Synthesis, band structure, and optical properties of Ba2ZnV2O8

A novel compound Ba₂ZnV₂O₈ has been synthesized in high temperature solution reaction and its crystal structure has been characterized by means of single crystal X-ray diffraction analysis. It crystallizes in monoclinic system and belongs to space group P2₁/c with a=7.9050(16), b=16.149(3), , β=90.49(3). It builds up from 1-D branchy chains of [ZnV₂O₈⁴⁻]_∞, and the Ba²⁺ cations are located in the space among these chains. The IR spectrum, ultraviolet-visible diffuse reflection integral spectrum and fluorescent spectra of this compound have been investigated. The calculated results of energy band structure by the density functional theory method show that the solid-state compound of Ba₂ZnV₂O₈ is an insulator with direct band gap of 3.48 eV. The calculated total and partial density of states indicate that the top valence bands are contributions from the mixings of O-2p, V-3d, and Zn-3d states and low conduction bands mostly originate from unoccupied antibonding states between the V-3d and O-2p states. The V-O bonds are mostly covalence characters and Zn-O bonds are mostly ionic interactions, and the ionic interaction strength is stronger between the Ba-O than between the Zn-O. The refractive index of n_x, n_y, and n_z is estimated to be 1.7453, 1.7469, and 1.7126, respectively, at wavelength of 1060 nm for Ba₂ZnV₂O₈ crystal.     

Exploration of the Crystal Structure and Thermal and Spectroscopic Properties of Monoclinic Praseodymium Sulfate Pr2(SO4)3

Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr₂(SO₄)₃ is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) Å, β = 107.9148 (7)°, Z = 4, V = 964.48 (3) ų (T = 150 °C). The thermal expansion of Pr₂(SO₄)₃ is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr₂(SO₄)₃ is stable in the temperature range of T = 30–870 °C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr₂(SO₄)₃·8H₂O was studied as well. The vibrational properties of Pr₂(SO₄)₃ were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr₂(SO₄)₃ was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr³⁺ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr₂(SO₄)₃ belongs to the ³P₀ → ³F₂ transition at 640 nm.     

气粒混合物非灰辐射特性合并宽窄谱带K分布模型

气粒混合物辐射问题具有全场性、非灰性、耦合性等特点,准确预估高温燃气/粒子非灰辐射特性是非常重要的。本文将合并宽窄谱带K分布模础(CWNBCK)与离散坐标法(DOM)结合,开展了非灰气粒混合物辐射换热问题的模拟工作,分别验证了一维和三维情况下应用该模型的准确性,给出不同工况下的热流源项、壁面热流或辐射热流等。结果表明:该模型能够给出与SNB模型精度基本相同的结果,考虑其计算效率的提高,可以在工程实际中应用该模型计算非灰气粒混合物辐射换热。     

Spectroscopy of light nuclei with skyrme-type interactions

Deformed Hartree-Fock calculations are performed for some light nuclei in a large configuration space consisting of first four major shells. The interaction employed is the modified Skyrme interaction in which the deformed density is replaced by the band averaged scalar density that makes the Hamiltonian rotationally invariant rendering the spectroscopic calculations feasible. It is shown that the introduction of density dependence spreads out the energy spectra and that the Skyrme variant SIV which has a weak density dependence gives best overall agreement for energy spectra and the available data for the electromagnetic properties of the nuclei studied. It is found that the maximum contribution to the energy of any state in the low lying spectrum comes from thes-state attractive ands-state repulsive parts of the Skyrme interaction. It is also shown that when two-body density dependent version of Skyrme interaction is used, the Koopmans theorem no longer holds.     

激光辐照PC型HgCdTe探测器的实验研究

分别用连续波1.319μm激光和10.6μm激光辐照PC型HgCdTe红外探测器时,得到了不同辐照光功率密度下,探测器输出的一系列实验结果。给出了在波长为1.319μm的波段内激光辐照下PC型HgCdTe探测器的饱和阈值;用波长为10.6μm的波段外CO2激光辐照探测器时,发现了一些与波段内激光辐照探测器时大不相同的实验现象;对实验结果进行了分析。简要总结了PC型HgCdTe探测器对于波段内和波段外激光辐照的响应机制。     

单层2H-MoTe2光电效应的理论研究

材料的禁带宽度是影响光电探测器探测范围的重要因素.单层2H-MoTe2因具有合适的禁带宽度引起了科研人员广泛的研究兴趣.本文基于非平衡态格林函数-密度泛函理论,采用第一性原理方法,研究了单层2H-MoTe2的光电效应.结果表明:在线性偏振光照射下,MoTe2产生的光电流函数与唯象理论相吻合;在光子能量范围1.6～1.8...     

全同超形变带转动惯量的粒子数守恒计算

利用推转壳模型的粒子数守恒方法计算了超形变(SD)转动带¹⁹²Hg和¹⁹⁴Hg(1,2,3)的带首转动惯量.分析了带首附近的组态结构及带首转动惯量随对力强度的变化.带首转动惯量之差δJ₀对对力强度十分敏感,而对Nilsson能级参数K、μ及形变参数并不敏感.对力及堵塞效应是造成带首转动惯量差别的主要因素.但与正常形变核相比,对力强度似有较大程度减弱.     

Optical investigation of the red band emission of CdS nanoparticles

Cadmium sulfide (CdS) nanoparticles, with different Cd/S molar ratios, were chemically produced and characterized in this study. High quality CdS nanoparticles were grown in the hexagonal phase, as indicated by X-ray diffraction data and Raman spectroscopy. Photoluminescence was used to investigate the surface effects caused by submitting the nanoparticle-based samples at different laser treatments and vacuum pressure.     

Ab-initio study of doped nanostructures—Mn-doped ultrathin ZnS films

An ab-initio study of the effects of the quantum confinement has been performed for the first time in the ultrathin ZnS films: unpassivated, passivated and the Mn-doped ones. A self-consistent full potential linear muffin tin orbital (FP-LMTO) method has been employed. The studied films have comparatively a large thickness range of 2.7–29.7 Å. The fundamental band gap increases exponentially with decrease in the size of the quantum confinement. The Mn-doped films reveal the localized impurity-induced states within the band gap and also in the conduction band region. The intense optical transitions between the Mn-induced states will appear at about 2.1 eV which is in excellent agreement with the observed peak in the photoluminescence experiments.     

基于红外光谱分析的小温差物体距离估计

基于辐射传输特性的目标距离估计作为一项典型的被动测距技术,是目前光电对抗领域的一个研究热点。在测距过程中无需向外界发射能量,使得这种探测方式极大地增强了导弹或无人机的隐身能力和突防能力。针对现有被动测距系统不适用于对迎面而来目标物体实施被动距离估计的不足,提出了一种改进的小温差目标距离估计方法。在引入了信号传递函数概念的基础上,明确了当前算法的工作曲线,指出这种方法的非线性会导致目标距离估值不唯一的风险。本文应用非线性校正技术,构造了新的距离估计算法。得到了一个利用3~5和8~12 μm双波段红外传感信息,目标背景温度和气象条件的测距公式。研究表明,当目标与背景表观温差等于5 K、而背景温度估计偏差不超过±5 K时,目标距离估计误差可控制在10%左右。