双原子分子振动能级半量子化及量子理论的数值计算

利用半经典量子化理论和量子理论，分别采用Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ势和Ｍｏｒｓｅ势，对双原子分子的振动能级给予了较为详细的数值计算。并将所得结果与部分实验数据进行比较，峄双原子分子的振动能级作了较为详细的 讨论。     

计算平均力势的理论方法

提出了一个用于计算平均力势的普适性的理论框架,方法克服了以前的方法的缺陷,仅仅需要溶剂粒子在单个溶质粒子附近的密度分布作为输入.计算了两个大尺寸溶质粒子浸在小尺寸硬球溶剂浴中的平均力势,理论预言与可能的模拟数据符合.调查了溶剂-溶质相互作用势、溶剂密度、溶质粒子尺寸对过量平均力势的影响.结论是:溶剂粒子在单个溶质粒子附近的减少导致吸引的过量平均力势,而溶剂粒子在单个溶质粒子附近的聚集导致排斥的过量平均力势,高溶剂密度与大溶质粒子尺寸能强化这种趋势.讨论了这种空耗吸引-聚集排斥与生物学中的疏水吸引-水化排斥的联系.     

Adaptive synchronization of chaos in permanent magnet synchronous motors based on passivity theory

An adaptive synchronization control method is proposed for chaotic permanent magnet synchronous motors based on the property of a passive system. We prove that the controller makes the synchronization error system between the driving and the response systems not only passive but also asymptotically stable. The simulation results show that the proposed method is effective and robust against uncertainties in the systemic parameters.     

桁架结构稳定分析的几何非线性欧拉稳定理论

目前,桁架结构稳定分析有两个理论:经典的特征值理论和几何非线性临界点理论。前者发展较早,在许多结构力学书中都有叙述。但是经过工程应用检验,它过高地估计了结构抗稳定的能力。后者是20年前提出的,提出者认为适用于所有的扁桁架。经过几年的研究,作者连续提出三个稳定理论:线性与非线性欧拉理论;非线性临界点-欧拉理论和两个计算方法,进行桁架结构的线性和非线性截面优化设计。经过理论研究和对前人文献中数值例题的计算和比较,发现特征值理论不符合实际,临界点理论只适用于大扁度的桁架,而不适用于一切扁桁架。研究结果提供了若干有用的结论,给出了各种稳定理论的适用范围,指出了国际文献中若干例题的正确和错误,补充了桁架结构的稳定分析理论,使之更为完整和实用了。     

Perturbative Power Counting,Lowest-Index Operators and Their Renormalization in Standard Model Effective Field Theory

We study two aspects of higher dimensional operators in standard model effective field theory.We first introduce a perturbative power counting rule for the entries in the anomalous dimension matrix of operators with equal mass dimension.The power counting is determined by the number of loops and the difference of the indices of the two operators involved,which in turn is defined by assuming that all terms in the standard model Lagrangian have an equal perturbative power.Then we show that the operators with the lowest index are unique at each mass dimension d,i.e.,(H~?H)~(d/2)for even d≥4,and(L~TεH)C(L~TεH)~T(H~?H)~((d-5)/2)for odd d≥5.Here H,L are the Higgs and lepton doublet,andε,C the antisymmetric matrix of rank two and the charge conjugation matrix,respectively.The renormalization group running of these operators can be studied separately from other operators of equal mass dimension at the leading order in power counting.We compute their anomalous dimensions at one loop for general d and find that they are enhanced quadratically in d due to combinatorics.We also make connections with classification of operators in terms of their holomorphic and anti-holomorphic weights.     

First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films

Most amorphous carbon(a-C)applications require films with ultra-thin thicknesses;however,the electronic structure and opto-electronic characteristics of such films remain unclear so far.To address this issue,we developed a theoretical model based on the density functional theory and molecular dynamic simulations,in order to calculate the electronic structure and opto-electronic characteristics of the ultra-thin a-C films at different densities and temperatures.Temperature was found to have a weak influence over the resulting electronic structure and opto-electronic characteristics,whereas density had a significant influence on these aspects.The volume fraction of sp3 bonding increased with density,whereas that of sp2 bonding initially increased,reached a peak value of 2.52 g/cm³,and then decreased rapidly.Moreover,the extinction coefficients of the ultra-thin a-C films were found to be density-sensitive in the long-wavelength regime.This implies that switching the volume ratio of sp2 to sp3 bonding can effectively alter the transmittances of ultra-thin a-C films,and this can serve as a novel approach toward photonic memory applications.Nevertheless,the electrical resistivity of the ultra-thin a-C films appeared independent of temperature.This implicitly indicates that the electrical switching behavior of a-C films previously utilized for non-volatile storage applications is likely due to an electrically induced effect and not a purely thermal consequence.     

最近邻弱交换相互作用对纳米管中Blume-Capel模型热学性质的研究

利用有效场理论研究了纳米管上最近邻弱交换相互作用下spin-1纳米管中Blume-Capel模型的内能、比热和自由能,得到了系统的内能、比热和自由能与最近邻弱交换相互作用和晶场的关系。结果表明：最近邻弱交换相互作用和晶场强度等诸多因素相互竞争,使系统表现出比 = = =1时的BC模型更为复杂的热学性质;系统内能随温度的变化曲线表现出不连续性;比热随温度的变化出现奇异性;高温对自由能的影响更加明显。     

含缺陷的二维CuI光电性质的第一性原理计算

基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大.     

Effect of strain on charge density wave order in α-U

The effect of strain on charge density wave (CDW) order in $\alpha$-U is investigated within the framework of relativistic density-functional theory. The energetical stability of $\alpha$-U with CDW distortion is enhanced by the tensile strain along $a$ and $b$ axes, which is similar to the case of negative pressure and normal. However, the tensile strain along $c$ axis suppresses the energetical stability of CDW phase. This abnormal effect could be understood from the emergence of a new one-dimensional atomic chain along $c$ axis in $\alpha$-U. Furthermore, this effect is supported by the calculations of Fermi surface and phonon mode, in which the topological objects and the dynamical instability show opposite behaviors between strains along $a$/$b$ and $c$ axes.