CdS掺Mg和Ni电子结构和光学性质的密度泛函理论研究

采用基于密度泛函理论的第一性原理赝势平面波方法,对闪锌矿结构CdS和CdS∶M(M=Mg,Ni)几何结构、能带结构、电子态密度和光学性质进行了系统的研究。几何结构研究对掺杂后体系晶格常量进行了优化计算,结果表明Mg和Ni原子掺入CdS后晶格常量均减小,晶格发生局部畸变。进一步研究了掺杂对体系电子结构的影响,能带结构和电子态密度分析表明由于Ni 3d电子的引入使CdS∶Ni成为半金属铁磁半导体,而Mg 3s电子的引入CdS∶Mg带隙变宽。另外,体系掺杂后,吸收系数分析表明掺杂导致吸收峰在可见光波长区域变化显著,且掺Ni导致吸收峰进一步向长波方向移动。     

空位缺陷对CdS电子结构和光学性质的影响

采用基于密度泛函理论(DFT)第一性原理的平面波超软赝势方法,对空位缺陷体系的几何结构进行优化计算,发现空位引起周围原子的弛豫,晶格结构发生畸变。在此基础上研究了空位缺陷对闪锌矿结构CdS体系电子结构(能带结构、电子态密度)的影响,结果表明,S空位使得能带变窄,而Cd空位使带隙变宽,但二者仍为直接带隙半导体。对光学性质的研究发现,由于空位的介入使其邻近原子电子结构发生变化,使得空位缺陷体系光学性质的变化主要集中在低能量区。     

Mg，Cu 掺杂CdS电子结构的第一性原理研究

采用基于密度泛函理论（DFT）的第一性原理的平面波超软赝势方法,对闪锌矿结构CdS晶体及CdS:M（M=Mg, Cu）的几何结构、能带结构、电子态密度、集聚数和电荷密度分布进行了研究.对掺杂后体系的几何结构进行了优化计算,发现Mg和Cu原子掺入CdS后晶格常量均减少,晶格发生畸变.在此基础上研究了掺杂对体系电子结构的影响.结果表明,Mg,Cu掺入CdS都能提供较多空穴态,形成p型电导,并且Cu较Mg是更好的p型掺杂剂. 关键词： 密度泛函理论 电子结构 p型掺杂     

Na、 Be、 Mg掺杂单层MoS_2的第一性原理研究

本文基于第一性原理研究了Na、 Be、 Mg掺杂单层MoS_2的稳定性、能带结构、态密度以及电荷分布.得到Be掺杂单层MoS_2体系在实验上较容易实现,在三者掺杂体系中稳定性最强.与此同时,掺杂体系的带隙值都降低,有利于电子的跃迁,增强了导电性能;掺杂原子打破了原体系的平衡关系,导致周边S原子p轨道上的多余的电子会与近邻Mo原子d轨道上的电子产生相互作用;平衡的打破,也导致了杂质原子周围存在着电荷聚集和损失的现象.     

杂质P对α-Fe中刃型位错上扭折电子结构的影响

利用离散变分方法和DMol方法，研究了P对bcc Fe中［100］(010)刃型位错上扭折电子结构的影响，计算了杂质偏聚能、原子间相互作用能、电荷密度及态密度.计算结果表明：微量P引入体系后，电荷发生了重新分布，P原子得到电子，其周围Fe原子失去电子，由于P原子的3p轨道与近邻Fe原子的3d4s4p轨道之间杂化，使P原子与近邻Fe原子间有较强的相互作用，不利于扭折的迁移，使位错运动受阻，有利于材料强度的提高.同时，杂质P原子与基体原子间的成键主要是d，p轨道起作用，使得它们之间的成键有较强的方向性，有可能     

用第一性原理研究掺钴碲化锌的电子结构和光学性质

采用基于密度泛函理论的第一性原理，对Zn（1-x）CoxTe基态的能量、几何结构、电子结构和光学性质等进行了系统的研究．几何结构研究对晶格参量进行了优化计算，Co原子掺入ZnTe后晶格常量减小，晶格发生局部畸变；电子结构的研究表明，Co3d电子的引入导致带隙宽度变窄；计算了Zn（1-x）CoxTe的光学性质，给出了其吸收系数及介电函数的实部ε1、虚部ε2．掺Co导致吸收峰在长波区域减弱且进一步向长波方向扩展．     

Mn掺杂ZnS(110)表面的电子结构和磁性

采用基于密度泛函理论的第-性原理方法,研究Mn掺杂ZnS(110)表面的电子结构和磁性.计算分析不同掺杂组态的几何参数、形成能、磁矩、电子态密度以及电荷密度.结果表明:单个Mn原子掺杂,替位于表面第二层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.对于两个Mn原子的掺杂,当Mn与Mn之间呈反铁磁耦合时体系最稳定.体系的总磁矩和自由Mn原子的磁矩差别很小,但是Mn原子的局域磁矩却依赖于Mn原子的3d态和近邻S原子的3p态的杂化作用,即受周围S原子环境的变化影响较大.此外,分析电荷密度图得出Mn原子替换Zn原子后与S原子形成了更强的共价键.     

杂质P对α-Fe中刃型位错上扭折电子结构的影响

利用离散变分方法和DMol方法,研究了P对bcc Fe中［100］(010)刃型位错上扭折电子结构的影响,计算了杂质偏聚能、原子间相互作用能、电荷密度及态密度.计算结果表明：微量P引入体系后,电荷发生了重新分布,P原子得到电子,其周围Fe原子失去电子,由于P原子的3p轨道与近邻Fe原子的3d4s4p轨道之间杂化,使P原子与近邻Fe原子间有较强的相互作用,不利于扭折的迁移,使位错运动受阻,有利于材料强度的提高.同时,杂质P原子与基体原子间的成键主要是d,p轨道起作用,使得它们之间的成键有较强的方向性,有可能 关键词： 电子结构 刃型位错 扭折 杂质元素     

3d过渡金属元素掺杂Al12N12纳米线几何结构和电子性能的第一性原理研究

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3d过渡金属元素(Sc、Ti、V、Cr、Mn、Fe、Co和Ni)掺杂Al₁₂N₁₂纳米线的几何结构、稳定性和电子结构.结果表明：所有掺杂体系均是热力学稳定的;掺杂Ni时体系保留了原有的非磁性间接带隙半导体特性;当掺杂其它原子(Sc、Ti、V、Cr、Mn、Fe、Co)时体系仍然保持为半导体,但带隙明显减小.掺杂过渡金属原子对于Al₁₂N₁₂纳米线的电子结构具有明显的调控作用,在能带调控和光电方面有潜在的应用前景.     

钛原子位置对立方BaTiO3电子结构的影响

本文基于密度泛函理论(DFT)的第一原理方法,计算了Ti原子位置对BaTiO3电子结构的影响.Ti的位置变化导致晶格畸变,使电子结构发生变化;从能带结构、能态密度(DOS)、电子密度、Mulliken布居等计算结果分析表明,导带和价带主要由Ti的3d电子和O的2p电子,Ti原子位置的变化,使Ti的3d电子能量分布上移,而O的2p电子能量下移;Ti位置变化,Ti的3d电子与的sp电子形成的杂化轨道更趋向离子化,以致于使OI出现了正电荷,表明发生了的2p电子向Ti的转移;O原子电子的转移使得Ti原子在导带的3d电子能量降低,与O原子在价带的2p电子能量重叠,禁带消失;随着畸变程度提高,转移逐渐增强,使禁带宽度逐渐减小,直至完全消失.     

Composite Structure and Causality

We study the question of whether a composite structure of elementary particles, with a length scale 1/Λ, can leave observable effects of non-locality and causality violation at higher energies (but ≲Λ). We formulate a model-independent approach based on Bogoliubov-Shirkov formulation of causality. We analyze the relation between the fundamental theory (of finer constituents) and the derived theory (of composite particles). We assume that the fundamental theory is causal and formulate a condition which must be fulfilled for the derived theory to be causal. We analyze the condition and exhibit possibilities which fulfil and which violate the condition. We make comments on how causality violating amplitudes can arise.     

强子结构与核结构

本文列举了核内存在非核子自由度的证据;论证了核结构的研究必须突破传统的框架,进入到核子及介子的内部结构,才能对原子核内部运动有深入的了解.本文还扼要论述了核物理研究的现状与前景. This paper presents some important experimental evidences of non-nucleonic degrees of freedom in nuclei.From these evidences,the nuclear structure research must go be- yond the traditional framework of nuclear research.To get deeper understanding of the nucle- us,one has to go to the internal structure of hadrons.The present status and future prospects of this new development in nuclear physics are also dicussed briefly.     

Boundary Poisson Structure and Quantization

A new approach for treating boundary Poisson structures based on causality and locality analysis is proposed for a single scalar field with boundary interaction. For the case of linear boundary condition, it is shown that the usual canonical quantization can be applied systematically.     

减少光学元件亚表面缺陷的方法研究

针对强激光光学元件的应用要求,对光学材料在研磨和抛光过程中形成的亚表面缺陷进行了分析,并借鉴小工具数控抛光和Marangoni界面效应,提出采用数控化学刻蚀技术来实现光学表面面形和微结构形貌的高准确度加工．通过实验对亚表面缺陷的分布位置和特性进行了分析,实验验证了在静止和移动条件下Marangoni界面效应的存在．对材料的定量去除进行了实验,提出了亚表面缺陷的去除方法．     

Structure and tension of interfaces

This is an informal review of some of the ideas, both historical and current, in the theory of interfacial structure and tension. After recalling briefly the van der Waals theory of the late 19th century, and noting the analogy between the equations in the simplest version of that theory and those in the classical dynamics of a particle, the account goes on to consider more recent elaborations and applications of the central ideas. These include applications to three-phase equilibria, wetting and pre-wetting, line and boundary tension, and fluctuations in the structures of interfaces and three-phase lines. In the study of fluctuations there is an analogy to quantum mechanics and the Schrödinger equation, just as there is an analogy to classical mechanics in the theory of equilibrium average structures.     

Spinor Structure and Matter Spectrum

Classification of relativistic wave equations is given on the ground of interlocking representations of the Lorentz group. A system of interlocking representations is associated with a system of eigenvector subspaces of the energy operator. Such a correspondence allows one to define matter spectrum, where the each level of this spectrum presents a some state of elementary particle. An elementary particle is understood as a superposition of state vectors in nonseparable Hilbert space. Classification of indecomposable systems of relativistic wave equations is produced for bosonic and fermionic fields on an equal footing (including Dirac and Maxwell equations). All these fields are equivalent levels of matter spectrum, which differ from each other by the value of mass and spin. It is shown that a spectrum of the energy operator, corresponding to a given matter level, is non-degenerate for the fields of type (l, 0) ⊕ (0, l), where l is a spin value, whereas for arbitrary spin chains we have degenerate spectrum. Energy spectra of the stability levels (electron and proton states) of the matter spectrum are studied in detail. It is shown that these stability levels have a nature of threshold scales of the fractal structure associated with the system of interlocking representations of the Lorentz group.     

Water Structure and Supergigahertz Phonons

A brief review of recent publications devoted to studies of the water microstructure is presented. Special emphasis is placed on techniques of x-ray molecular scattering, which allow one to determine the propagation speed and attenuation of acoustic phonons inside the water cluster as well as the fundamental frequency of oscillations of this cluster. Alternative ways of studying the water structure by the techniques of nonlinear optics are proposed.     

Structure functions and parton distributions

We review recent developments in the determination of parton densities from deep inelastic and related data. We show how the asymmetries observed in theW ^± rapidity distributions and inpp/pn Drell-Yan production further constrain the partons at moderatex.     

爆发性核合成与核结构

讨论了天体物理环境中爆发性核合成及其与核结构的紧密关系.用反射不对称壳模型计算了远离稳定线丰中子核148Ba的低能八极转动带,结果与实验很好符合.展示了其应用于不稳定核低能态计算的有效性 ,以及在核天体物理研究中的应用前景.The explosive nucleosynthesis in the astrophysical environment and its close link to nuclear structure are discussed. The low lying octupole bands for neutron rich nucleus 148 Ba far from the stability line have been calculated by the reflection asymmetric shell model and the results are in good agreement with the experimental data, presenting the capability of the model for calculations of the low lying states of unstable nuclei as well as the foreground of application in nuclear astrophysics.