一类种群动力学模型的概周期解

文应用Liapunov泛函研究一类种群动力学模型概周期解的存在唯一性，推广了已有的相应结果.     

高维空间中一类Ginzburg-Landau型泛函的极小元的渐近分析

在空间H1,pg(Ω,Rn)中讨论如下一类变系数Ginzburg-Landau型泛函Eε(Ω)=∫Ωa(x)p|Δu|p+14εpb(x)(|u|2-β2(x))2dx的极小元列的渐近性质.这里2≤p0,m≤a(x),b(x),β(x)≤M,且a(x),b(x),β(x)是光滑函数.研究了当ε→0时极小元的渐近性态,证明了极小元列在H1,pg(Ω,Rn)中强收敛于某个元素,且得到了该元素所满足的微分方程边值问题.     

Analytic models for commuting operator tuples on bounded symmetric domains

For a domain in and a Hilbert space of analytic functions on which satisfies certain conditions, we characterize the commuting -tuples of operators on a separable Hilbert space  such that is unitarily equivalent to the restriction of to an invariant subspace, where is the operator -tuple on the Hilbert space tensor product  . For the unit disc and the Hardy space , this reduces to a well-known theorem of Sz.-Nagy and Foias; for a reproducing kernel Hilbert space on such that the reciprocal of its reproducing kernel is a polynomial in and  , this is a recent result of Ambrozie, Müller and the second author. In this paper, we extend the latter result by treating spaces for which ceases to be a polynomial, or even has a pole: namely, the standard weighted Bergman spaces (or, rather, their analytic continuation) on a Cartan domain corresponding to the parameter in the continuous Wallach set, and reproducing kernel Hilbert spaces for which is a rational function. Further, we treat also the more general problem when the operator is replaced by ,  being a certain generalization of a unitary operator tuple. For the case of the spaces on Cartan domains, our results are based on an analysis of the homogeneous multiplication operators on , which seems to be of an independent interest.

     

Many body effects in the electronic and optical properties of the (1 1 1) surface of diamond

The (1 1 1) face is the cleavage surface of diamond. Understanding its properties is very important for the growing technological interest on the chemistry of diamond surfaces. Within DFT the most stable reconstruction is the Pandey chain model, the atoms on the chain being neither buckled nor dimerised. However this geometry gives rise to a semi metallic band structure in contrast with experimental findings that show the presence of a gap ranging from 0.5 to 2 eV. Here we show that the same equilibrium geometry and thus the same metallic band structure is found relaxing the surface using screened exchange (sX) or Hartree-Fock (HF) functionals. We will discuss in detail how breaking the equivalence of the atoms on the chain affects the band structure and we will show that a buckling would yield a semiconducting surface, but is energetically unfavorable. A semiconducting character can be restored, within the equilibrium geometry, if quasiparticle corrections are carefully included within an iterative GW scheme. The result of the theoretical reflectance anisotropy spectra (RAS) at a DFT-RPA level are also presented and discussed. As expected, a strong anisotropy signal is found at low energies due to transitions between surface states inside the fundamental gap.     

过渡金属化合物OsB2与OsO2低压缩性的第一性原理计算研究

利用基于密度泛函理论平面波赝势法的第一性原理计算,研究了过渡金属化合物OsB2和OsO2的金红石相、黄铁矿相与萤石相三种结构在高压下的状态方程和结构特性以及OsO2可能的高压相变.理论计算结果支持OsB2与OsO2的萤石相是潜在超低可压缩性的硬性材料.同时,也分析了它们的电子结构,力求理解大体变模量和高硬度的微观机制.结果表明,可以利用过渡金属高的价电子浓度,掺入硼、氧、碳、氮等轻的元素形成强的方向键,这可能提供了一种合成超硬材料的新途径.     

Ab-initio simulation of elastic constants for some ceramic materials

Athermal elasticity for some ceramic materials (α-Al₂O₃, SiC (α and β phases), TiO₂ (rutile and anatase), hexagonal AlN and TiB₂, cubic BN and CaF₂, and monoclinic ZrO₂) have been investigated via density functional theory. Energy-volume equation-of-state computations to obtain the zero pressure equilibrium volume and bulk modulus as well as computations of the full elastic constant tensor of these ceramics at the experimental zero pressure volume have been performed. The present results for the single crystal elasticity are in good agreement with experiments both for the aggregate properties (bulk and shear modulus) and the elastic anisotropy. In contrast, a considerable discrepancy for the zero pressure bulk modulus of some ceramics evaluated from the energy-volume fit to the computational zero pressure volume has been observed.     

Structure of enantiopure and racemic alanine adlayers on Cu(1 1 0)

Plane wave density functional theory has been employed to analyze the structure of alanine adlayers on the Cu(1 1 0) surface. Alanine forms (3 × 2) adlayers on Cu(1 1 0) that are closely related to the structures of glycine on the same surface. There is essentially no energy difference between the most stable racemic and enantiopure alanine adlayers. This observation implies that adsorption of racemic alanine on Cu(1 1 0) will result in a pseudoracemate adlayer.