斜钨矿结构钨酸铅晶体电子结构和光学的偏振性质研究

利用完全势缀加平面波局域密度泛函近似,计算了完整的白钨矿结构和斜钨矿结构的钨酸铅（PbWO4）晶体的电子结构;模拟计算了复数折射率、介电函数及吸收光谱的偏振特性。分析了各个吸收光谱的峰值所对应的可能的电子跃迁以及钨酸铅晶体的偏振特性。钨酸铅晶体的光学性质的各向异性反映了钨酸铅晶体的品格结构的各向异性。计算结果表明：斜钨矿结构的钨酸铅晶体的光学性质与白钨矿结构的钨酸铅的光学性质之间存在明显的差异。这说明钨酸铅晶体是一种结构敏感的晶体;计算结果为研究钨酸铅晶体的光学性质与晶体结构之间的关系提供理论基础。     

硼掺杂拓扑绝缘体Bi2Se3单晶的电输运性质研究

本文首次报道了用自助溶剂法(self-flux)制备优良的硼(B)掺杂硒化铋(Bi2BxSe3-x)样品的探索。实验结果显示掺杂样品中大部分B是以替代Se位方式存在,少量B以插入Bi2Se3晶格或范德瓦尔斯间隙的形式存在。当B的含量逐渐增加时,Bi2Se3的晶格常数c先减小后增加,且样品具有清晰的层状结构。掺杂量x=0.05的样品局部区域出现纳米带结构,同时该样品在低温下出现了明显的金属-绝缘转变现象。Bi2Se3样品电阻率随掺杂含量的增加而增加,表明B掺杂提高了样品表面态对整体电导的贡献,同时纳米带结构也有助于增加表面态的贡献。     

Orthomodularity of Decompositions in a Categorical Setting

We provide a method to construct a type of orthomodular structure known as an orthoalgebra from the direct product decompositions of an object in a category that has finite products and whose ternary product diagrams give rise to certain pushouts. This generalizes a method to construct an orthomodular poset from the direct product decompositions of familiar mathematical structures such as non-empty sets, groups, and topological spaces, as well as a method to construct an orthomodular poset from the complementary pairs of elements of a bounded modular lattice. Mathematics Subject Classifications (2000): 06C15, 81P10, 03G12, 18A30     

Subspace Structures in Inner Product Spaces and von Neumann Algebras

We study subspaces of inner product spaces that are invariant with respect to a given von Neumann algebra. The interplay between order properties of the poset of affiliated subspaces and the structure of a von Neumann algebra is investigated. We extend results on nonexistence of measures on incomplete structures to invariant subspaces. Results on inner product spaces as well as on the structure of affiliated subspaces are reviewed.     

Lattice of quantum predictions

What is the structure of reality? Physics is supposed to answer this question, but a purely empiristic view is not sufficient to explain its ability to do so. Quantum mechanics has forced us to think more deeply about what a physical theory is. There are preconditions every physical theory must fulfill. It has to contain, e.g., rules for empirically testable predictions. Those preconditions give physics a structure that is “a priori” in the Kantian sense. An example is given how the lattice structure of quantum mechanics can be understood along these lines.     

An Operational Characterization for Optimal Observation of Potential Properties in Quantum Theory and Signal Analysis

Quantum logic introduced a paradigm shift in the axiomatization of quantum theory by looking directly at the structural relations between the closed subspaces of the Hilbert space of a system. The one dimensional closed subspaces correspond to testable properties of the system, forging an operational link between theory and experiment. Thus a property is called actual, if the corresponding test yields “yes” with certainty. We argue a truly operational definition should include a quantitative criterion that tells us when we ought to be satisfied that the test yields “yes” with certainty. This question becomes particularly pressing when we inquire how the usual definition can be extended to cover potential, rather than actual properties. We present a statistically operational candidate for such an extension and show that its representation automatically captures some essential Hilbert space structure. If it is the nature of observation that is responsible for the Hilbert space structure, then we should be able to give examples of theories with scope outside the domain of quantum theory, that employ its basic structure, and that describe the optimal extraction of information. We argue signal analysis is such an example. This work was supported by the Flemish Fund for Scientific Research (FWO) project G.0362.03N.     

Effect of the number of defect particles on the structure and dispersion relation of a two-dimensional dust lattice system

The effect of the number of defect particles on the structure and dispersion relations of a two-dimensional (2D) dust lattice is studied by molecular dynamics (MD) simulation. The dust lattice structures are characterized by particle distribution, nearest neighbor configuration and pair correlation function. The current autocorrelation function, the dispersion relation and sound speed are used to represent the wave properties. The wave propagation of the dust lattice closely relates to the lattice structure. It shows that the number of defect particles can affect the dust lattice local structure and then affect the dispersion relations of waves propagating in it. The presence of defect particles has a greater effect on the transverse waves than on the longitudinal waves of the dust lattice. The appropriate number of defect particles can weaken the anisotropy property of the lattice.     

Na||Sb-Pb-Sn液态金属电池电极的价电子结构与热-电性能计算

应用固体与分子经验电子理论系统地研究液态金属池Na||Sb-Pb-Sn电极的价电子结构与热、电性能.研究结果表明:电极合金的价电子结构与其性能密切关联.阴极合金Na_1–xIA_x (IA=K, Rb, Cs)的晶格电子随着掺杂量的增加而减少,诱发合金的熔点、结合能随掺杂量的增加而降低. Na离子输运到阳极,与阳极Sb-Sn-Pb形成产物NaSb_3, NaSn, Na₁₅Sn_4, NaPb.其理论熔点与实验相符. NaSb_3的平均晶格电子数最少,开路电压最高.研究表明:对于Na||Sb-Pb-Sn液态金属电池体系而言,晶格电子扮演重要的角色,可以调控电极的热、电性能.     

Refinement and unique Mackey decomposition for manuals and orthalogebras

In the empirical logic approach to quantum mechanics, the physical system under consideration is given in terms of a manual of sample spaces. The resulting propositional structure has been shown to form an orthoalgebra, generalizing the structure of an orthomodular poset. An orthoalgebra satisfies the unique Mackey decomposition (UMD) property if, given two commuting propositions a and b, there is a unique jointly orthogonal triple (e, f, c) such that a=ec and b=fc. In a manual, E is refined by F if E is logically equivalent to some partition of F, making results from F at least as informative as those from E. The main result is a characterization of the UMD property in terms of the refinement structure of an underlying manual, provided the manual is event saturated and orthogonally additive.     

Searching for alloy configurations with target physical properties: impurity design via a genetic algorithm inverse band structure approach

The ability to artificially grow different configurations of semiconductor alloys--random structures, spontaneously ordered and layered superlattices--raises the issue of how different alloy configurations may lead to new and different alloy physical properties. We address this question in the context of nitrogen impurities in GaP, which form deep levels in the gap whose energy and optical absorption sensitively depend on configuration. We use the "inverse band structure" approach in which we first specify a desired target physical property (such as the deepest nitrogen level, or lowest strain configuration), and then we search, via genetic algorithm, for the alloy atomic configurations that have this property. We discover the essential structural motifs leading to such target properties. This strategy opens the way to efficient alloy design.     

Pre-BZ and Degenerate BZ Posets: Applications to Fuzzy Sets and Unsharp Quantum Theories

Two different generalizations of Brouwer–Zadeh posets (BZ posets) are introduced. The former (called pre-BZ poset) arises from topological spaces, whose standard power set orthocomplemented complete atomic lattice can be enriched by another complementation associating with any subset the set theoretical complement of its topological closure. This complementation satisfies only some properties of the algebraic version of an intuitionistic negation, and can be considered as, a generalized form of a Brouwer negation. The latter (called degenerate BZ poset) arises from the so-called special effects on a Hilbert space. It is shown that the standard Brouwer negation for effect operators produces a degenerate BZ poset with respect to the order induced from the partial sum operation.     

Standard model group: Survival of the fittest

The essential content of this paper is related to random dynamics. We speculate that the world seen through a sub-Planck-scale microscope has a lattice structure and that the dynamics on this lattice is almost completely random, except for the requirement that the random (plaquette) action is invariant under some “world (gauge) group”. We see that the randomness may lead to spontaneous symmetry breakdown in the vacuum (spontaneous collapse) without explicit appeal to any scalar field associated with the usual Higgs mechanism. We further argue that the subgroup which survives as the end product of a possible chain of collapses is likely to have certain properties; the most important is that it has a topologically connected center. The standard group, i.e. the group of the gauge theory which combines the Salam-Weinberg model with QCD, has this property.     

格点规范理论(Ⅰ)

本文介绍了由Wilson等人发展起来的处理粒子间强相互作用的格点规范理论。由于这个理论是建立在点阵上的规范理论,故首先讨论了点阵上体系的场论性质和统计物理性质之间的联系,介绍了处理粒子禁闭问题的Wilson判据,点阵的哈密顿形式。然后讨论了各种具体模型的计算方法,如规范场的点阵模型、紧致QED模型、费米子模型、阿贝尔Higgs模型等。在此基础上,总结出Wilson定理。本文也讨论了格点规范理论中的实空间重正化群方法,介绍了Heisenberg平面模型的重正化群分析,一维的二维的复现关系及Migdal近似。最后评介了近年来对于Wilson回路算子的一些研究,内容包括’t Hooft代数和Wilson回路算子方程等。     

Quantum study of Foldy--Wouthuysen--Tani theory on lattice

We study here a quantum version of Foldy--Wouthuysen--Tani (FWT) transformation and compare the similarities and differences between the quantum and the classic FWT theories. Then the improvement of action on lattice is discussed. The result shows that it is not necessary to improve the covariant difference along the time direction on lattice. Finally we discuss briefly the structure of physical vacuum and give a model independent of field condensate.     

Graphene grown on transition metal substrates: Versatile templates for organic molecules with new properties and structures

The interest in graphene (a carbon monolayer) adsorbed on metal surfaces goes back to the 60's, long before isolated graphene was produced in the laboratory. Owing to the carbon-metal interaction and the lattice mismatch between the carbon monolayer and the metal surface, graphene usually adopts a rippled structure, known as moiré, that confers it interesting electronic properties not present in isolated graphene. These moiré structures can be used as versatile templates where to adsorb, isolate and assemble organic-molecule structures with some desired geometric and electronic properties. In this review, we first describe the main experimental techniques and the theoretical methods currently available to produce and characterize these complex systems. Then, we review the diversity of moiré structures that have been reported in the literature and the consequences for the electronic properties of graphene, attending to the magnitude of the lattice mismatch and the type of interaction, chemical or physical, between graphene and the metal surface. Subsequently, we address the problem of the adsorption of single organic molecules and then of several ones, from dimers to complete monolayers, describing both the different arrangements that these molecules can adopt as well as their physical and chemical properties. We pay a special attention to graphene/Ru(0001) due to its exceptional electronic properties, which have been used to induce long-range magnetic order in tetracyanoquinodimethane (TCNQ) monolayers, to catalyze the (reversible) reaction between acetonitrile and TCNQ molecules and to efficiently photogenerate large acenes.     

Investigating the topological structure of quenched lattice QCD with overlap fermions using a multi-probing approximation

The topological charge density and topological susceptibility are determined by a multi-probing approximation using overlap fermions in quenched SU(3) gauge theory. Then we investigate the topological structure of the quenched QCD vacuum, and compare it with results from the all-scale topological density. The results are consistent.Random permuted topological charge density is used to check whether these structures represent underlying ordered properties. The pseudoscalar glueball mass is extracted from the two-point correlation function of the topological charge density. We study 3 ensembles of different lattice spacing a with the same lattice volume 16~3×32. The results are compatible with the results of all-scale topological charge density, and the topological structures revealed by multi-probing are much closer to all-scale topological charge density than those from eigenmode expansion.     

Three-dimensional structure of low-density nuclear matter

We numerically explore the pasta structures and properties of low-density nuclear matter without any assumption on the geometry. We observe conventional pasta structures, while a mixture of the pasta structures appears as a metastable state at some transient densities. We also discuss the lattice structure of droplets.     

Formation of Two-Dimensional AgTe Monolayer Atomic Crystal on Ag(111) Substrate

We report on the formation of two-dimensional monolayer AgTe crystal on Ag(111) substrates. The samples are prepared in ultrahigh vacuum by deposition of Te on Ag(111) followed by annealing. Using a scanning tunneling microscope(STM) and low electron energy diffraction(LEED), we investigate the atomic structure of the samples.The STM images and the LEED pattern show that monolayer AgTe crystal is formed on Ag(111). Four kinds of atomic structures of AgTe and Ag(111) are observed:(i) flat honeycomb structure,(ii) bulked honeycomb,(iii)stripe structure,(iv) hexagonal structure. The structural analysis indicates that the formation of the different atomic structures is due to the lattice mismatch and relief of the intrinsic strain in the AgTe layer. Our results provide a simple and convenient method to produce monolayer AgTe atomic crystal on Ag(111) and a template for study of novel physical properties and for future quantum devices.