剪切形变下掺杂及缺陷对MoS2电子结构的影响

本文利用密度泛函理论,研究剪切形变下掺杂改性及不同类型缺陷对MoS2电子结构的影响。发现：剪切形变下,MoS2+P体系为相对最稳定的结构,掺杂改性相较于缺陷对模型稳定性影响更小;模型MoS2+P+Se中P-Mo键易形成共价键,而其中的Se-Mo键和MoS2+P-Mo-S模型中的P-Mo键,易形成离子键;掺杂使MoS2模型能隙变大,而缺陷使能隙减小,且S和Mo原子共缺陷的模型带隙为0;缺陷相较于掺杂改性模型,更能使Mo原子周围增加电荷聚集度,带隙值更低,更能影响或调控模型的电子结构。     

Cr、Mn、Co、Ni掺杂对Al13Fe4相稳定性和力学性能影响的第一性原理研

采用基于密度泛函理论的第一性原理计算方法,系统地研究了不同掺杂浓度下过渡族元素Cr、Mn、Co、Ni在Al13Fe4相中的占位情况、结构稳定性和机械性能. 计算得到所有的Al13(Fe24-xMx) (M=Cr、Mn、Co、Ni;X=1,2,4)相都具有良好的热力学稳定性和机械稳定性. 相同掺杂浓度化合物的形成焓按如下顺序减小：Al78(Fe24-xCrx) > Al78(Fe24-xMnx) > Al13Fe4 > Al78(Fe24-xNix) > Al78(Fe24-xCox).形成焓的降低增加了Al13Fe4相成核驱动力,Co和Ni有利于促进Al-Fe合金中Al13Fe4相形核,细化Al13Fe4相. 过渡族元素可以改善金属间化合物的脆性,增强塑性变形能力. 并且随着掺杂浓度的增加,过渡族元素的加入对脆性的改善呈先增大后减小的趋势.     

Precise rate in the law of iterated logarithm for <Emphasis Type="Italic">ρ</Emphasis>-mixing sequence

Let {X, X _n;n≥1} be a strictly stationary sequence of ρ-mixing random variables with mean zero and finite variance. Set . Suppose lim _n→∞ and , where d=2, if −1<b<0 and d>2(b+1), if b≥0. It is proved that, for any b>−1,

Jensen's inequality for g-expectation: part 1

Briand et al. (Electron. Comm. Probab. 5 (2000) 101–117) gave a counterexample and proposition to show that given g,g-expectations usually do not satisfy Jensen's inequality for most of convex functions. This yields a natural question, under which conditions on g, do g-expectations satisfy Jensen's inequality for convex functions? In this paper, we shall deal with this question in the case that g is convex and give a necessary and sufficient condition on g under which Jensen's inequality holds for convex functions. To cite this article: Z. Chen et al., C. R. Acad. Sci. Paris, Ser. I 337 (2003).     

REPRESENTATION OF ADDITIVE FUNCTIONALS AND LOCAL TIMES FOR JUMP MARKOV PROCESSES AND THEIR FUNCTIONAL LIMIT THEOREM

The representation of additive functionals and local times for jump Markov processes are obtained,The results of uniformly functional moderate deviation and their applications to birth-death processes are also presented.     

Properly colored subgraphs and rainbow subgraphs in edge‐colorings with local constraints

We consider a canonical Ramsey type problem. An edge‐coloring of a graph is called m‐good if each color appears at most m times at each vertex. Fixing a graph G and a positive integer m, let f(m, G) denote the smallest n such that every m‐good edge‐coloring of K_n yields a properly edge‐colored copy of G, and let g(m, G) denote the smallest n such that every m‐good edge‐coloring of K_n yields a rainbow copy of G. We give bounds on f(m, G) and g(m, G). For complete graphs G = K_t, we have c₁mt²/ln t ≤ f(m, K_t) ≤ c₂mt², and cmt³/ln t ≤ g(m, K_t) ≤ cmt³/ln t, where c₁, c₂, c, c are absolute constants. We also give bounds on f(m, G) and g(m, G) for general graphs G in terms of degrees in G. In particular, we show that for fixed m and d, and all sufficiently large n compared to m and d, f(m, G) = n for all graphs G with n vertices and maximum degree at most d. © 2003 Wiley Periodicals, Inc. Random Struct. Alg., 2003     

Toeplitz and Hankel type operators on the upper half-plane

An orthogonal decomposition of admissible wavelets is constructed via the Laguerre polynomials, it turns to give a complete decomposition of the space of square integrable functions on the upper half-plane with the measurey dxdy. The first subspace is just the weighted Bergman (or Dzhrbashyan) space. Three types of Ha-plitz operators are defined, they are the generalization of classical Toeplitz, small and big Hankel operators respectively. Their boundedness, compactness and Schatten-von Neumann properties are studied.Research was supported by the National Natural Science Foundation of China.     

点简支正交各向异性矩形薄板弯曲的精确解

本文利用迭加原理,给出了点简支正交各向异性短形薄板弯曲问题的封闭的级数式解答.简支点的位置和横向载荷的分布均可任意.用本文的级数解给出的算例与以往的数值解是十分一致的.     

Studies on self-pumped phase conjugation in Cu-doped (K0.5Na0.5)0.2(Sr0.61Ba0.39)0.9Nb2O6 crystals

The use of Cu-doped (K_0.5Na_0.5)_0.2(Sr_0.61Ba_0.39)_0.9Nb₂O₆ as self-pumped phase conjugators using internal reflection is reported. Reflectivities as high as 63% at 5145.5 nm and 60% at 632.8 nm were realized. It was found that the photorefractive response changes significantly at different doping concentration. The responses of the crystals to the laser wavelength, incident angle and dopant concentration are studied.     

8,2'-O-环化-9β-D-腺嘌呤阿拉伯糖苷的NMR及结构研究

8,2'-O-环化-9β-D-腺呤阿拉伯糖苷是阿糖腺苷合成过程中的一个关键性中间体,该化合物的NMR数据只有¹H-NMR谱的糖环1'位质子化学位移和偶合常数的报道,¹³C-NMR谱未曾报道。本文用2D-NMR、NOE-DIF等技术,对它的¹H、¹³C-NMR谱进行归属,进一步明确了它的结构。