四角或三角畸变立方晶场中(3d)~1过渡金属离子的劈裂因子

对四角或三角畸变立方晶场中的(3d)~1离子,在已有的静电晶场理论的基础上,采用“集团模型”,进一步引入,及,并考虑E_g混入T_(2g),导出适用于四角或三角畸变立方晶场各种可能情况的,公式。讨论了,随各参量的变化。发现△g-(δ/λ_0)曲线出现一明显高峰,对此作了进一步的分析讨论。对取自文献的八个实验结果作了拟合与解释。     

四角或三角畸变立方晶场中(3d)1过渡金属离子的劈裂因子

对四角或三角畸变立方晶场中的(3d)¹离子,在已有的静电晶场理论的基础上,采用“集团模型”,进一步引入Γ_∥, Γ_⊥及K_∥, K_⊥,R_∥, R_⊥,并考虑E_g混入T_2g,导出适用于四角或三角畸变立方晶场各种可能情况的g_∥, g_⊥公式。讨论了g_∥, g 关键词：     

CaZrO3∶Mn^4＋晶体g因子及光谱的研究

推导了晶体中立方(Oh对称)的3d3八面体基团的g因子的高阶微扰公式;其中,既包括了传统的晶场机制(涉及与d—d跃迁光谱有关的晶场激发态与基态的相互作用)的贡献,也包括了以前在晶体场理论中被忽略的荷移机制(涉及与电荷转移光谱有关的荷移激发态与基态的相互作用)的贡献。采用这个公式和由CaZrO3∶Mn4 晶体光谱所得的参量,文章计算了该晶体的g因子(也包括了d—d跃迁光谱),计算结果与实验值能很好地吻合一致。计算中发现,荷移机制对g因子移动Δg(≈g-2.0023)的贡献在符号上与晶场机制的贡献相反,但大小已达到晶场机制贡献的62%。这表明,对晶体中高价态的3d3离子(如Mn4 和Fe5 )八面体基团,合理地解释其g因子(或其他电子顺磁共振谱参量)应同时考虑晶场机制和荷移机制的贡献。     

CaS:Pr,Na的激光选择激发

本文用激光选择激发研究了CaS:Pr,Na中Pr³⁺的³P₀→³F₂发光,分辨出5种不同的Pr中心。用三个参数描述立方晶场中受电荷补偿结构影响的稀土离子的能级劈裂,其中两个参数是立方晶场参数B₄和B₆,另一个反映引入电荷补偿结构后立方晶场的畸变。对³F₂能级劈裂的拟合结果表明,发光来自受不同距离上电荷补偿结构影响的Pr中心.     

Ba_2MgGe_2O_7∶Cr~(4+)晶体中荷移激发态对g因子贡献的研究

文章建立了立方四面体3d2络合物g因子的完全高阶微扰公式。在这个公式中,除了与d—d跃迁光谱(晶场激发态)有关的晶场(CF)机制的贡献(包括近年发展的双旋-轨耦合参量模型)外,与电荷转移光谱(荷移激发态)有关的荷移(CT)机制的贡献也被考虑。将这个公式应用于Ba2MgGe2O7∶Cr4 晶体平均g因子的计算,发现理论计算值与实验值很好的一致,同时,荷移机制对g移动Δg(=g-2.002 3)的贡献ΔgCT在符号上与晶场机制的贡献ΔgCF相反,而在大小上约为晶场机制贡献的38%。因此,在对高价态过渡金属离子络合物的g因子计算时应考虑CF机制和CT机制的贡献。     

CaZrO3:Mn4+晶体g因子及光谱的研究

推导了晶体中立方(Oh对称)的3d3八面体基团的g因子的高阶微扰公式;其中,既包括了传统的晶场机制(涉及与d-d跃迁光谱有关的晶场激发态与基态的相互作用)的贡献,也包括了以前在晶体场理论中被忽略的荷移机制(涉及与电荷转移光谱有关的荷移激发态与基态的相互作用)的贡献.采用这个公式和由CaZrO3:Mn4 晶体光谱所得的参量,文章计算了该晶体的g因子(也包括了d-d跃迁光谱),计算结果与实验值能很好地吻合一致.计算中发现,荷移机制对g因子移动Ag.(≈g-2.002 3)的贡献在符号上与晶场机制的贡献相反,但大小已达到晶场机制贡献的62%.这表明,对晶体中高价态的3d3离子(如Mn4 和Fe5 )八面体基团,合理地解释其g因子(或其他电子顺磁共振谱参量)应同时考虑晶场机制和荷移机制的贡献.     

ZnSe∶Fe~(2+)中的动态Jahn-Teller效应和远红外光谱的研究

推导了 3d4 / 3d6离子基态 5D在立方晶体场、自旋 轨道耦合和动态Jahn Teller效应作用下的哈密顿矩阵 ,并用对角化该哈密顿矩阵的方法研究了Fe2 + 在ZnSe中的远红外光谱 ,理论计算与实验符合得好 .研究表明 ,在ZnSe∶Fe2 + 中 ,比晶体场理论分析多出的分裂谱线是Fe2 + 与ZnSe晶格间的动态Jahn Teller效应引起的 .还预测了其它Jahn Teller效应分裂谱 .所推导的哈密顿矩阵对研究 3d4 / 3d6离子在立方晶体中的精细光谱、电子顺磁共振谱和动态Jahn Teller分裂都是有用的 .     

四角对称晶场中4B1(3d3)态离子的磁相互作用及其自旋哈密顿参量研究

基于完全对角化方法,研究了4B1(3d3)态离子在四角对称晶场中的磁相互作用,分析了自旋哈密顿参量(b02, g∥, g⊥, Δg)的微观起源.结果表明:在被考虑的大部分晶场区域,人们通常考虑的SO(spin-orbit)磁相互作用的贡献最为重要;然而,对于零场分裂参量b02而言,来自其他机理(包括SS(spin-orbit),SOO(spin-other-orbit),SO-SS-SOO)的贡献在大部分晶场区域超过了20%;在部分晶场区域,其他机理的贡献甚至超过SO机理的贡献.详细地分析了Macfarlane 零场分裂参量b02近似三阶微扰理论的收敛性,结果表明:该理论在大部分晶场区域收敛性较差.讨论了3d3态离子第一激发态2Eg分裂的微观起源.并利用群论方法解释了在C4v和C3v对称晶场中2Eg态分裂的不同机理.     

Ba2MgGe2O7:Cr4+晶体中荷移激发态对g因子贡献的研究

文章建立了立方四面体3d2络合物g因子的完全高阶微扰公式.在这个公式中,除了与d-d跃迁光谱(晶场激发态)有关的晶场(CF)机制的贡献(包括近年发展的双旋-轨耦合参量模型)外,与电荷转移光谱(荷移激发态)有关的荷移(CT)机制的贡献也被考虑.将这个公式应用于Ba2MgGe2O7:Cr4 晶体平均g因子的计算,发现理论计算值与实验值很好的一致,同时,荷移机制对g移动△g(=g-2.002 3)的贡献△gCT在符号上与晶场机制的贡献△gCF相反,而在大小上约为晶场机制贡献的38%.因此,在对高价态过渡金属离子络合物的g因子计算时应考虑CF机制和CT机制的贡献.     

三价铈离子5d态的晶场参数和能级位移

本文计算了LaF3,LuF3,CaF2,SrF2和BaF2中Ce3+离子5d态的晶场参数,计算结果和实验符合很好,同时讨论了5d态能级中心在晶体中的下降原因。     

静电六极装置电场分布的数值计算方法及在N2O分子转动态选择、取向中的应用

阐述求解极性分子转动态选择及取向静电六极装置中势能分布、电场分布的数值计算方法.为了获得电场分布公式,需通过数值迭代求解势能满足的Laplace方程,获取数值分布点,通过数值分布点,由待定系数的多级展开势能解析表达式进行最小二乘拟合获得势能分布公式,由势能对空间向量的微分获得电场分布.分子在六极电场中的运行轨迹采用经典Newton方程描述,并通过四阶龙格-库塔方法(Four Order Runge-Kutta Method)实现数值求解,其中能量处理采用量子力学方法.应用此方法给出静电六极装置的电场分布公式,运用获得的电场分布公式计算和讨论电场对极性分子N₂O的静电六极转动态选择、取向所带来的影响.     

Azimuthal distributions of final-state particles and fragments and transverse structure of emission source in high-energy nucleus-nucleus collisions

The azimuthal distributions of final-state particles and fragments produced in high-energy nucleus--nucleus collisions are described by a modified multisource ideal gas model which contains the expansions and movements of the emission sources. The transverse structures of the sources are given in the transverse plane by momentum components p_x and p_y,and described by parameters in the model. The results of the azimuthal distributions, calculated by the Monte Carlo method, are in good agreement with the experimental data in nucleus--nucleus collisions at high energies.     

Vibration and stability of rectangular strip-plates

The problem considered is that of free vibration and stability of a simply supported rectangular strip-plate subjected to constant in-plane forces. The relevant continuity conditions at the interface between the adjacent regions, which play a significant role in this type of problem, are derived. The eigenfrequencies and the buckling load are estimated by the method of the new quotient which is based on a variational statement proposed by Nemat-Nasser. The results are compared with those obtained by means of the usual Rayleigh quotient and the exact solution. The good accuracy obtained by the application of the method of the new quotient is demonstrated by means of numerical examples.     

Control of peaks of terahertz radiation and tuning of its frequency and intensity

We propose to employ dark hollow laser beams (DHBs) for obtaining multifocal terahertz (THz) radiations which are quite useful in medical applications. The number of peaks in the THz field can be suppressed if we apply external magnetic field and use intense lasers so that the relativistic effects are prominent. It means we can achieve strong bifocal THz radiation with this scheme. However, multifocal THz radiation can be reconstituted by increasing the beating frequency of the lasers. The separation of the peaks can be controlled by wisely choosing the orders of the lasers, and also by varying the strength of the magnetic field. The magnetic field is found to enhance the THz field, and also it tunes the frequency of the THz field. The DHBs of higher and equal orders are found to be most significant for efficient THz radiation generation with respect to the role of the magnetic field and density ripples.     

闪锌矿结构CdTe和ZnTe能带结构和有效质量的第一性原理计算

基于第一性原理全电子势线性缀加平面波方法(FPLAPW)，计算了闪锌矿结构半导体材料ZnTe，CdTe的能带结构.结合闪锌矿对称化合物的有效质量近似理论，对第一性原理的计算结果进行拟合后，得到了ZnTe，CdTe在带隙附近的电子结构.此外还讨论了晶体场分裂能、自旋-轨道相互作用的分裂能和电子、空穴的有效质量及相应的Luttinger参数，结果与实验值相符合. 关键词： FLAPW 电子结构 有效质量     

Features of the electrical and photoelectrical properties of nanocrystalline indium and zinc oxide films

Electrical and photoelectrical properties of nanocrystalline zinc oxide and indium oxide films are studied. For these oxides the temperature dependences of conductance are observed to be consisting of two parts with different activation energy. Also photoconductivity relaxation of the oxides can be described by a sum of two exponential functions. The spectral dependencies of nanocrystalline zinc oxide and indium oxide photoconductivity are presented. The photoconductivity arises as samples are illuminated with energy less than band gap. The data are discussed on the basis of model by which the localized states in the band gap play major role.     

Kinetics and equilibrium of adsorption of organic solutes on mesoporous carbons

Static and kinetic studies on adsorption of nitrobenzene, 4-nitrophenol and 4-chlorophenol on two mesoporous carbons are performed. The carbon properties are analyzed by means of nitrogen adsorption. The adsorption experiments are performed in acidic buffer solutions in a wide range of concentrations. The static experiments are analyzed by means of Langmuir-Freundlich and Freundlich isotherms. The Lagergren, pseudo-second-order, intraparticle-diffusion and multi-exponent equations are used in the analysis of kinetic equilibria.     

扭曲光束的产生及表征

对于光斑主轴在传输过程中不停变化的扭曲光束,采用光斑主轴方向上的光束传输比对光束质量等特性进行表征和描述并不全面。针对扭曲高斯光束,在光束传输矩阵的理论计算的基础上,研究了通过双柱透镜产生扭曲光束的方法;推导得到了光束在交叉方向上光束传输比的表达式,并定义了一个新的物理量-光束的扭曲系数;分别采用光束传输矩阵和数值模拟,得到了不同柱透镜之间夹角和间距下的扭曲系数,通过光束传输比和扭曲系数共同对扭曲光束进行表征。结果表明,相比于单纯的光束传输比,两者的组合能够更好地对扭曲光束进行表征。通过实验对理论和仿真结果进行了验证,理论结果和实验结果相符。     

Heats of interaction of hydrogen with gold and platinum powders and its effect on the subsequent adsorptions of oxygen and noble gases

Exposure of pure gold powders to hydrogen flow at 125 °C and atmospheric pressure causes heat evolution accompanied by hydrogen adsorption. The exposure takes place in a flow-through microcalorimeter, in which the metal powders are purged by nitrogen flow used as an inert carrier gas. The adsorbed hydrogen is slowly desorbed by nitrogen flow. The heats of hydrogen adsorption and its uptake by the gold powder are greatly increased by its sequential treatments with micromole quantities of oxygen and noble gases, such as helium and argon. This increase does not take place if the gold treatment is confined only to oxygen, or only to pure noble gases. The radically increased hydrogen adsorption by gold is caused by a combination of its treatments with oxygen and the noble gases. Similar results were obtained with pure platinum powder exposed to hydrogen at room temperatures. Gold powder containing adsorbed hydrogen reacts very strongly with molecular oxygen/argon mixtures, generating heats of adsorption several times higher than the heat of formation of water. The heat evolution is very rapid and is not accompanied by the formation of water. These intense interactions are not observed after complete desorption of hydrogen from the gold surfaces.     

Structural and electronic characteristics of pure and doped ZnO varistors

We report here the structural,surface morphology,mechanical,and current-voltage characteristics of Zn1-xMxO ceramic samples with various x and M(0.00≤x≤0.20,M=Ni,Cu).It is found that the considered dopants do not influence the well-known peaks related to the wurtzite structure of ZnO ceramics,while the shapes and the sizes of grains are clearly affected.The average crystalline diameters deduced from the SEM micrographs are between 2.06 μm and 4.8 μm for all samples.The oxygen element ratio is increased by both dopants.Interestingly,the potential barrier can be formed by adding Cu up to 0.20,while it is completely deformed by 0.025 Ni addition.The breakdown field can be enhanced up to 4138 V/cm by 0.025 Cu addition,followed by a decrease with further increase of Cu up to 0.20.On the other hand,a gradual decrease in Vickers microhardness is reported for both dopants,and the values in the Ni samples are higher compared to those in the Cu samples.The electrical conductivity is generally improved by Ni,while the addition of Cu improves it only in the over doped region(≥0.10).These results are discussed in terms of the differences of valency and ferromagnetic ordering.