K3C60取向相变的同步辐射光电子谱研究

在190K,220K和300K3个不同温度下测量了K₃C₆₀单晶薄膜沿[111]方向发射的同步辐射角分辨光电子谱.样品温度为190K时,能够观察到导带有规律的角散,并且带结构与已报道的温度为150K时的结果基本一样.而在220K附近,导带的许多子峰消失,色散不再存在.这两个温度的实验结果与K₃C₆₀在200K存在取向相变相符合,并且可在反铁磁Ising模型基础上得到理解.这种模型的定量分析结果还首次对K₃C₆₀在200K的相变机理作出了解释,即相变是由低温下的一维无序取向结构转变为200K以上的双取向结构畴与无序分子(约占40%)的混合.室温光电子谱与低温下的结果显著不同,对应于C₆₀分子取向在室温附近的动态无序.     

过渡金属Fe或Ag掺杂K2Ti6O13的电子结构和光学性质

本文利用基于密度泛函理论（DFT）的第一性原理计算研究了它们的电子结构和光学性质.光学性质的计算结果和实验相一致.结果表明，Fe或Ag掺杂后，K₂Ti₆O₁₃的带隙中出现了杂质带且其带隙值变小，因而使掺杂后的K₂Ti₆O₁₃的吸收边发生红移并实现了其对可见光吸收.其中杂质带主要由Fe 3d态或Ag 4d态与Ti 3d态和O 2p态杂化而成.对于Fe掺杂的K₂Ti₆O₁₃，杂质带位于带隙中间，因此可以作为电子从价带跃迁到导带的桥梁.对于Ag掺杂的K₂Ti₆O₁₃，杂质带位于价带顶附近为受主能级，可以降低光生载流子的复合概率.实验和计算研究表明，通过Fe或Ag的掺杂可以实现了K₂Ti₆O₁₃对可见光的吸收，这对进一步研究K₂Ti₆O₁₃的光学性质具有重要意义.     

相对论重离子碰撞中的K+产生及集体流

用自洽的相对论BUU模型研究了相对论重离子碰撞的K⁺产生及流,研究结果表明K⁺集体流在相对论重离子碰撞中对核态方程(EOS)和K–N标量吸引项(∑_KN)是敏感的,在对K⁺流中心度依赖的研究中发现在大碰撞参数时有反向流出现,可为确定∑_KN值提供更为有效的信息.对K⁺产生的总产额及各个不同道的贡献与EOS和∑_KN关系进行了细致分析,表明N△道对K⁺产生的贡献和影响都是最显著的; 不同道的贡献对∑_KN的灵敏程度不同,其中∑_KN对N△道的影响要比对πB道的大.     

SU(3)L×U(1)X弱电统一模型

研究了一个SU(3)_L×U(1)_X弱电统一模型·要求M2Z1–M2W/cos2θw小于实验值,得到了M_Z′的下限.再利用M_Z′和M_U(M_V)之间的关系得到M_U(M_V)的下限.进而考虑了由于Z′交换引起的K_L–K_S质量差,并获得了更严格的M_z′和M_U(M_V)的下限.     

双层反铁磁体K3Cu2F7 中轨道序驱动的自旋二聚化

基于自旋-轨道-晶格Hamilton量,应用团簇自洽场方法,研究了双层钙钛矿结构材料K₃Cu₂F₇基态的晶格、磁及轨道结构,发现近孤立的双层的对称破缺和Jahn-Teller晶格畸变使得Cu²⁺离子在每层内交替占据 z²-x²〉/ z²-y²〉轨道,进而导致双层的层间表现为强的反铁磁耦合,层内为弱的铁磁耦合.强反铁磁耦合导致层间     

K+介子的三体轻子衰变

本文利用色散关系方法,假设普适V-A弱相互作用和奇异矢量流不守恒,从而对形状因子f₀,f₁的色散关系进行一次减去,计算了K_μ3⁺、K_e3⁺衰变中的π⁰能谱,K_μ3⁺衰变中的μ⁺能谱和μ⁺的纵向极化。计算中只考虑了K₁^*(m_*=888MeV)中间态对色散积分的贡献。参数σ取为+2.1的结果和实验在误差范围内相符合。放弃奇异矢量流部分守恒假设与实验符合的程度比保持这一假设要好一些。     

飞秒激光参数对三态阶跃型分子Autler-Townes分裂的影响

利用三态模型和含时波包法, 研究了K₂分子在强飞秒泵浦-探测激光场中泵浦/探测场强、波长对光电子能谱Autler-Townes(AT)分裂的影响．通过分别改变两激光场的场强或者波长预测AT峰移和间距,并且首次量化了AT分裂的峰移和间距．光电子能谱在共振时显示为对称双峰,失谐时为非对称双峰。AT分裂间距随泵浦场强增大而增大,但不因探测场强改变而改变．     

激光触发SF6-N2混合气体开关的数值模拟

 在气体放电物理的基础上，对SF₆和N₂采用双光子电离模型，对碳氢化合物的光电离采用3能级模型，并考虑了混合气体的热电离和激光对气体的欧姆加热作用，建立了激光触发SF₆-N₂混合气体开关的数值模型，模拟了激光触发SF6-N2混合气体多级间隙开关实验。激光触发延迟时间的计算值与实验结果符合较好。理论计算表明：激光触发SF₆-N₂混合气体间隙开关的延迟时间随SF₆含量的增加呈上升趋势，而随激光脉冲能量、充气压力等的上升呈下降趋势。     

β-Si3N4电子结构和红外和拉曼频率的第一性原理研究

分别用PW91，B3LYP两种密度泛函方法和全电子高斯基组对β-Si₃N₄的几何结构进行全优化(包括晶格参数和原子坐标)，结果和实验值符合良好. 同时计算了能带结构和态密度.在此基础上分别用上述两种方法计算了Γ点拉曼振动频率，并按对称性进行分类，将得到的11种拉曼活性模式的频率值与实验值以及其他文献值进行了比较，进一步确定了A_g模式为中等频率，值约459cm^-1. 计算结果表明     

LiFexMn1-xPO4固溶体的密度泛函理论与电化学研究

本文用DFT计算方法研究了LiFe_xMn_1-xPO₄的热力学稳定性和嵌/脱锂电位. 结果表明，LiFe_xMn_1-xPO₄固溶体的自由能比相分离的LiFePO₄/LiMnPO₄混合物略高，这两种形式可能在实际LiFe_xMn_1-xPO₄材料中共存. 计算表明，LiFe_xMn_1-xPO₄固溶体的嵌/脱锂电位随锰/铁比以及过渡金属离子的空间排列而变化，并用计算结果解释了放电曲线的形状. 采用固相反应法合成了LiFe_xMn_1-xPO₄材料并研究了其电化学性质，实验中观察到附加的放电平台，其出现可能与LiFe_xMn_1-xPO₄固溶体的存在有关.     

Inhomogeneous threshold director reorientation in a planar nematic flexoelectric cell with finite anchoring energy

The dependence of the threshold parameters and the period of the electric-field-induced spatially periodic reorientation of the director in a flexoelectric nematic liquid crystal (NLC) on the anchoring conditions at the surface of a planar NLC cell has been studied. The threshold electric field and the corresponding wave-number of the periodic structure of the director field have been numerically calculated for arbitrary values of the anchoring energy. In the case of strong anchoring, the corresponding analytical expressions are obtained in a single-constant approximation. A decrease in the azimuthal anchoring energy leads to an increase in the intervals of possible values of the flexoelectric parameter ν and the ratio K₂/K₁ of the Frank elastic constants. A decrease in the polar anchoring energy leads to narrowing of these intervals as compared to the case of infinitely strong anchoring at the NLC cell surface.     

Direct determination of the elastic constant K2 of nematics

A twisted nematic liquid crystal (NLC) is placed between two horizontal glass discs, the upper disc being suspended by a quartz thread. The torque of the NLC is statically balanced by the torque of the twisted thread. From the measured torque the elastic constant K₂ is directly determined.     

Influence of boron on the giant magnetocaloric effect of La(Fe0.9Si0.1)13

The influences of boron addition on the phase formation, Curie temperature and magnetic entropy change of the NaZn₁₃-type La(Fe_0.9Si_0.1)₁₃ compound have been investigated. Eight boron containing La(Fe_0.9Si_0.1)₁₃B_x samples were prepared with x=0, 0.03, 0.06, 0.1, 0.2, 0.3, 0.5 and 0.6, respectively. Experimental results show that a small amount of B addition in La(Fe_0.9Si_0.1)₁₃ forms the solid solution NaZn₁₃-type structure phase by substituting B for Si or doping B into interstitial position of the lattice, preserves its giant magnetocaloric effects due to their first-order structural/magnetic transition, as well as increase its Curie temperature T_c slightly. The maximum magnetic entropy changes in the magnetic field change of 0–1.6 T are around 20 J kg^–1 K^–1 for the samples with Boron addition less than 0.3, while improving the Curie temperatures by 2 K.     

横向交、直流电流对蓝青铜K0.3MoO3的I-V特性的调制效应

通过I-V特性测量，研究了横向交、直流电流对蓝青铜K_0.3MoO₃中电荷密度波(CDW)动力学行为的影响.实验结果表明，无论是直流还是交流，随着横向调制电流的增大，CDW滑移的阈值电场均会相应地减小；但横向交流电流的调制效应较小，可能更接近本征的效应.考察了横向交流电流的调制效应与其频率的依赖关系. 关键词： 0.3MoO₃单晶')" href="#">K_0.3MoO₃单晶 电荷密度波 横向电流调制效应     

Spectroscopic properties of Fe ions at tetragonal sites—Crystal field effects and microscopic modeling of spin Hamiltonian parameters for Fe (S=2) ions in K2FeF4 and K2ZnF4

Magnetic and spectroscopic properties of the planar antiferromagnet K₂FeF₄ are determined by the Fe²⁺ ions at tetragonal sites. The two-dimensional easy-plane anisotropy exhibited by K₂FeF₄ is due to the zero field splitting (ZFS) terms arising from the orbital singlet ground state of Fe²⁺ ions with the spin S=2. To provide insight into the single-ion magnetic anisotropy of K₂FeF₄, the crystal field theory and the microscopic spin Hamiltonian (MSH) approach based on the tensor method is adopted. Survey of available experimental data on the crystal field energy levels and free-ion parameters for Fe²⁺ ions in K₂FeF₄ and related compounds is carried out to provide input for microscopic modeling of the ZFS parameters and the Zeeman electronic ones. The ZFS parameters are expressed in the extended Stevens notation and include contributions up to the fourth-order using as perturbation the spin-orbit and electronic spin-spin couplings within the tetragonal crystal field states of the ground ⁵D multiplet. Modeling of the ZFS parameters and the Zeeman electronic ones is carried out. Variation of these parameters is studied taking into account reasonable ranges of the microscopic ones, i.e. the spin-orbit and spin-spin coupling constants, and the energy level splittings, suitable for Fe²⁺ ions in K₂FeF₄ and Fe²⁺:K₂ZnF₄. Conversions between the ZFS parameters in the extended Stevens notation and the conventional ones are considered to enable comparison with the data of others. Comparative analysis of the MSH formulas derived earlier and our more complete ones indicates the importance of terms omitted earlier as well as the fourth-order ZFS parameters and the spin-spin coupling related contributions. The results may be useful also for Fe²⁺ ions at axial symmetry sites in related systems, i.e. Fe:K₂MnF₄, Rb₂Co_1−xFe_xF₄, Fe²⁺:Rb₂CrCl₄, and Fe²⁺:Rb₂ZnCl₄.     

Study on the photocatalytic activity of K2La2Ti3O10 doped with zinc(Zn)

The layered perovskite type oxides, K₂La₂Ti₃O₁₀ and zinc(Zn)-doped K₂La₂Ti₃O₁₀ were prepared by sol-gel method and were characterized by power X-ray diffraction, UV-vis diffuse reflectance and X-ray photoelectron spectroscopy. The photocatalytic activity for water splitting of the catalyst powders was investigated with I⁻ as electron donor under ultraviolet and visible light irradiation respectively. The electronic structure of the powders has been analyzed by the first principles calculation, which reveals the photo responses in the visible region and the improvement of the photocatalytic activity of K₂La₂Ti₃O₁₀. Conclusions were made that zinc(Zn)-doped K₂La₂Ti₃O₁₀ exhibited higher reactivity for hydrogen production. When I⁻ was used as electron donor, the optimum doping concentration of zinc(Zn) was found to be 0.015:1 (n_Zn:n_Ti). The average hydrogen production rates were 126.6 μmol/(gcat h) under ultraviolet irradiation and 55.5 μmol/(gcat h) under visible light irradiation which were raised by 131% and 251% compared with undoped K₂La₂Ti₃O₁₀ photocatalyst, respectively.     

Phase coexistence in NaZn13-type LaFe11.4Al1.6C0.02 compound

In NaZn₁₃-type LaFe_11.4Al_1.6C_0.02 compound, a signature of weak ferromagnetism is observed at ∼100 K under a low field by ac magnetic-susceptibility and electrical-resistivity measurements, implying the coexistence of ferromagnetic (FM) and antiferromagnetic (AFM) phases. The hysteresis in isofield magnetization curves and large magnetic relaxation demonstrate the metastability of the magnetic state in the AFM-FM transition region. The variations of magnetization with temperature, time and field show distinct step-like behaviors, which is probably attributed to the discontinuous growth of ferromagnetic cluster in antiferromagnetic matrix.     

分子部分电子态的高阶振动能级和离解能的精确研究

鉴于K₂分子电子态的振动能谱和分子离解能D_e在实际研究和应用中的重要性，应用Sun,Ren等人提出的基于微扰理论的代数方法(AM)和基于AM的代数能量方法(AEM)研究了K₂分子的X¹Σ⁺_g,a³Σ⁺_u,0^-_g,B¹Π_{u< 关键词： 2}分子')" href="#">K₂分子 代数方法 高阶振动能级 离解能     

A位等价与非等价取代对(K0.5Na0.5)NbO3陶瓷极化的影响

研究了在铌酸钾钠基陶瓷中,A位等价与非等价取代对陶瓷极化温度和极化电场的影响,结果表明:A位等价取代的陶瓷对极化温度和极化电场没有强烈依赖性,可以使极化足够充分,能有效提高铌酸钾钠基陶瓷的压电性能;相反,A位非等价取代的陶瓷对极化温度和极化电场敏感,容易击穿,极化不充分,限制了铌酸钾钠基陶瓷的压电性能. 关键词： 铌酸钾钠 极化 压电