Half-Heusler合金NiFeSb和NiMnSb的磁性及电子结构的第一性原理研究

用基于密度泛函理论的第一性原理方法,计算了half-Heusler合金NiFeSb和NiMnSb的晶体结构、磁性及电子结构。计算结果表明,磁性原子Fe和Mn在两种合金的总磁矩中贡献最大,在NiFeSb总磁矩中,Ni原子贡献比例接近在NiMnSb中的2倍,而Sb原子的贡献比例是在NiMnSb中的1/5;两种合金的自旋向上能带都具有明显的金属特征,而自旋向下能带有明显的差别;两种合金费米能级以下的总态密度(DOS)主要由Ni-3d 和Fe-3d（Mn-3d）态决定,费米能级以上主要由Fe-3d（Mn-3d）自旋向下部分决定。     

N′-乙基-N-哌嗪基二硫代氨基甲酸铜(Ⅱ)配合物Cu(S2CNC4H8NC2H5)2的晶体结构及谱学研究

合成了标题化合物Cu(S₂CNC₄H₈NC₂H₅)₂,得到深棕色柱状晶体。晶体属三斜晶系,空间群为P1。中心Cu(Ⅱ)离子分别与来 自2个N′-乙基-N-哌嗪基二硫代氨基甲酸的4个硫原子配位,形成略微扭曲的平面四方配位构型。4个Cu-S键的键长范围0.220 10(11)～0.220 34(13) nm;Cu-S键的FT-Raman伸缩振动峰在134.921 cm^-1;ESR谱表明Cu(Ⅱ)离子处于对称中心;其局部配位构型属于D_2h群;热分析表明标题化合物在753.15 ℃时分解为金属Cu。     

基于石墨烯振幅可调的宽带类电磁诱导透明超材料设计

基于石墨烯的电控特性提出了一种由金属线谐振器和"H"型谐振器组成的宽带可调的类电磁诱导透明(类EIT)超材料结构.首先,利用CST Microwave Studio软件对该超材料结构的透射特性进行了仿真.该结构在1.05—1.46 THz内的透射窗由金属线谐振器的等离子谐振和"H"型谐振器的电感-电容谐振干涉相消引起,且暗模式谐振器的数量增多导致了透射窗带宽的增加.其次,仿真模拟了该结构在不同石墨烯费米能级下的透射特性.当石墨烯费米能级由0 eV逐渐增加到1.5 eV时,该结构透射窗在1.05—1.46 THz内的平均透射振幅由87%逐渐减少到25%,实现了宽带可调.同时,通过仿真模拟该结构在1.26 THz下的电场分布对其透射机理进行了分析,并实验制备了类EIT超材料结构样品,且利用太赫兹时域光谱对样品进行了透射性能测试,测试结果与仿真分析的趋势基本一致.     

Effects of rapid thermal annealing on the optical properties of InAs/(In)GaAs quantum dots with different areal density

The effects of rapid thermal annealing on the optical properties of InAs/(In)GaAs quantum dots (QDs) with different areal density were investigated by photoluminescence (PL) measurement. The annealing results in PL peak energy blue-shift which strongly depends on QD areal density and capping layer. It is noticeable that low-density QDs and/or InGaAs-capped QDs are more sensitive to the annealing. We attribute the larger energy blue-shift from these samples to enhanced strain-driven diffusion and/or defect-assisted diffusion.     

Geometry of Quantum Coherence for Two Qubit X States

The geometry of the structure of entanglement and discord for Bell-diagonal states is depicted by Lang and Caves (Phys. Rev. Lett. 105, 150501, 2010). In this paper, we investigate the geometry with respect to several distance-based quantifiers of coherence for Bell-diagonal states. We find that as both l₁ norm and relative entropy of coherence vary continuously from zero to one, their related geometric surfaces move from the region of separable states to the region of entangled states, a fact illustrating intuitively that quantum states with nonzero coherence can be used for entanglement creation. We find the necessary and sufficient conditions that quantum discord of Bell-diagonal states equals to its relative entropy of coherence, and depict the surfaces related to the equality. We give surfaces of relative entropy of coherence for X states. We show the surfaces of dynamics of relative entropy of coherence for Bell-diagonal states under local nondissipative channels and find that all coherences under local nondissipative channels decrease.

     

Icosahedral quasicrystals solids with an elliptic hole under uniform heat flow

The complex variable method for solving the two-dimensional thermal stress problem of icosahedral quasicrystals is stated. The closed-form solutions for icosahedral quasicrystals containing an elliptical hole subjected to a remote uniform heat flow are obtained. When the hole degenerates into a crack, the explicit solutions for the stress intensity factors is presented.     

Elliptic holes in octagonal quasicrystals

The stress potential function theory for the plane elasticity of octagonal quasicrystals is developed. By introducing stress functions, a large number of basic equations involving the elasticity of octagonal quasicrystals are reduced to a single partial differential equation. Furthermore, we develop the complex variable function method (Lekhnitskii method) for anisotropic elasticity theory to that for quasicrystals. With the help of conformal transformation, an exact solution for the elliptic hole of quasicrystals is presented. The solution of the Griffith crack problem, as a special case of the results, is obtained. As a consequence, the phonon stress intensity factor is derived analytically.     

双（N′-乙基-N-哌嗪基二硫代氨基甲酸锌）配合物[Zn2(S2CNC4H8NC2H5)4]的晶体结构和表征

The title compound has been prepared and characterized by elemental analyses, infrared and raman spectra, and thermal analyses. The crystal structure of Bis [di(N′-ethyl-N-piperazinly-carbodithioato-S,S′) Zinc(Ⅱ)] complexes, [Zn₂(S₂CNC₄H₈NC₂H₅)₄], was determined by X-ray diffraction methods. The compound crystallizes in Monoclinic system, space group P2₁/c, with lattice and some related parameters a=0.886(18), b=1.955(4), c=1.196(2) nm, β=106.03(3)°, V=1.991 3(7) nm³, Z=2, M_r=888.12, D_c=1.481 g·cm^-3, F(000)=928, R=0.054 3 and wR=0.227 6. In crystal structure of the binuclear zinc complexes is built up of centro-symmetric dimeric entities. The coordination sphere of zinc(Ⅱ) ions is best described as a distorted tetragonal-pyramid. The IR spectral data are in agreement with the structural data. The thermal analytical data indicate that it decomposed completely at the temperature of 652.5 ℃, leaving Zn. CCDC: 286177.     

吡咯取代的杂环俘精酸酐的合成及溶剂对其吸收光谱的影响

合成了五个新的3-乙酰基吡咯衍生物,以它们为原料,进一步合成了五个新的吡咯取代的俘精酸酐。研究了五个俘精酸酐化合物在不同溶剂中的光致变色性能,考察了溶剂极性对俘精酸酐及其光致变色反应产物(7,7a-二氢吲哚衍生物)吸收光谱的影响,结果表明,随溶剂极性的增加吸收光谱发生红移。对7,7a-二氢吲哚衍生物的影响远比对俘精酸酐本身的影响显著的多。     

一维六方准晶中螺形位错与楔形裂纹的相互作用

采用保角映射方法和扰动技巧,研究了一维六方准晶中螺形位错和半无限楔形裂纹的相互作用. 讨论了位错的位置和楔形角对作用在位错上的力的影响,得到了应力强度因子和作用在 位错上的力的解析解.此外,还详细地讨论了位错对裂纹的影响.当楔形角参数λ=1/2时, 半无限楔形裂纹退化成半无限尖裂纹,相应的结果 可以作为特殊情况而直接得到.