A fourfold coordinated point defect in silicon

Vacancies, interstitials, and Frenkel pairs are considered to be the basic point defects in silicon. We challenge this point of view by presenting density functional calculations that show that there is a stable point defect in silicon that has fourfold coordination and is lower in energy than the traditional defects.     

First-principles calculation of point-defective structures of B2-NiSc intermetallics

A pseudo-potential plane-wave method based on first principles was used to calculate the physical parameters of B2-NiSc intermetallics and the geometrical, energetic, and electronic structures of point defects. The possible types of point defects in B2-NiSc intermetallics were analyzed and predicted by comparing the formation enthalpy and formation energy for different kinds of point defect structures. The results show that Ni vacancy defects and Ni anti-position defects are the main point defects in the B2-NiSc intermetallics, and that these point defects emerge as double vacancy defects or double anti-position defects. When the double Ni atoms at Sc sites are in the first nearest neighborhood, the point defect structures are found to be the most stable. An analysis of the electronic structure of NiSc point defects shows that the Ni anti-position defect is more stable than the Sc vacancy defect in the Ni-rich alloy, and the Ni vacancy defect is more stable than the Sc anti-position defect in the Sc-rich alloy. These results are consistent with the energy calculation. Through analysis of C₁₁–C₁₂, G/B and Poisson's ratio, it was found that the Ni_Sc point defect has little effect on crystal plasticity, and that the V_Ni point defect improves crystal plasticity.     

缺陷对单壁碳纳米管熔化与预熔化的影响

利用分子动力学模拟研究了具有几种常见缺陷的单壁碳纳米管的熔化与预熔化性质. 研究结果表明, 类似于纳米颗粒和聚合物, 碳纳米管发生熔化时的Lindemann指数为003, 远低于晶体熔化的判据01—015 使用Lindemann指数, 得出标准碳纳米管的熔化温度为4800K左右, 而带缺陷的碳纳米管的熔化总是从缺陷处开始, 并且缺陷会影响碳纳米管局部的熔化温度, 导致局部预熔化. Stone-Wales缺陷在2600K引起碳纳米管的局部熔化,空位缺陷导致的局部熔化温度在3200K, 而具有硅替位缺陷的碳纳米管在3800K以下具有很好的热稳定性. 关键词： 熔化 预熔化 缺陷 碳纳米管     

缺陷对左手材料负折射的调控行为

采用电路板刻蚀技术制备左手材料样品，由劈尖法分别研究了无缺陷和引入缺陷时左手材料的负折射特性.实验结果表明，引入两种点缺陷材料与无缺陷材料的功率峰值之比分别为1.035和1.256，且负折射率的绝对值分别增大了9.6%和19.6%；引入空位缺陷材料与无缺陷材料的功率峰值之比最大为1.973，最小为0.364，负折射率的绝对值最大增大了68.3%，最小增大了9.6%.缺陷的存在改变了左手材料周期性结构，形成新的电磁谐振条件，使其负折射率和功率峰值发生了变化，实现了对左手材料负折射率的调控. 关键词： 左手材料 负折射 缺陷     

Defect solitons supported by parity-time symmetric defects in superlattices

The existence and stability of defect solitons supported by parity-time (PT) symmetric defects in superlattices are investigated. In the semi-infinite gap, in-phase solitons are found to exist stably for positive defects, zero defects, and negative defects. In the first gap, out-of-phase solitons are stable for positive defects or zero defects, whereas in-phase solitons are stable for negative defects. For both the in-phase and out-of-phase solitons with the positive defect and in-phase solitons with negative defect in the first gap, there exists a cutoff point of the propagation constant below which the defect solitons vanish. The value of the cutoff point depends on the depth of defect and the imaginary parts of the PT symmetric defect potentials. The influence of the imaginary part of the PT symmetric defect potentials on soliton stability is revealed.     

Defect stability in thorium monocarbide:An ab initio study

The elastic properties and point defects of thorium monocarbide(ThC) have been studied by means of density functional theory based on the projector-augmented-wave method. The calculated electronic and elastic properties of ThC are in good agreement with experimental data and previous theoretical results. Five types of point defects have been considered in our study, including the vacancy defect, interstitial defect, antisite defect, schottky defect, and composition-conserving defect. Among these defects, the carbon vacancy defect has the lowest formation energy of 0.29 eV. The second most stable defect(0.49 eV) is one of composition-conserving defects in which one carbon is removed to another carbon site forming a C2 dimer. In addition, we also discuss several kinds of carbon interstitial defects, and predict that the carbon trimer configuration may be a transition state for a carbon dimer diffusion in Th C.     

Magnon modes localized on defects in a two-dimensional array of magnetic microparticles with transverse anisotropy

The high-frequency properties of planar arrays of small ferromagnetic particles with point or linear defects have been investigated. The limiting cases of defects with localized lattice imperfections and with a long-range interaction caused by the magnetic dipole–dipole interaction have been considered. General conditions of the emergence of magnon modes localized on defects of various natures have been found. These conditions for an attractive defect differ considerably from those known in quantum mechanics for a particle localized in a potential well.     

六方氮化硼单层中一种(CN)3VB缺陷的第一性原理计算

二维六方氮化硼(hBN)的点缺陷最近被发现可以实现室温下的单光子发射,而成为近年的研究热点.尽管其具有重要的基础和应用研究意义,hBN中发光缺陷的原子结构起源仍然存在争议.本文采用基于密度泛函理论的第一性原理计算,研究hBN单层中一种B空位附近3个N原子被C替代的缺陷(CN)3VB.在hBN的B空位处,3个N原子各自带一个在平面内的悬挂键及相应的未配对电子,而通过C替换可以消除未配对的电子.系统研究了(CN)3VB缺陷的几何结构、电子结构以及光学性质,结果表明,缺陷可以由一个对称的亚稳态经过原子结构弛豫变成1个非对称的、3个C原子连在一起的基态结构.缺陷的形成在hBN中引入了一些由缺陷悬挂σ键及重构的π键贡献的局域缺陷态.这些缺陷态可以导致能量阈值在2.58 eV附近的可见光内部跃迁.本文的工作有助于进一步理解hBN中点缺陷的构成及光学性质,为实验上探讨发光点缺陷的原子结构起源及其性质提供理论依据.     

Dynamic evolution of topological defects around drops and bubbles rising in a nematic liquid crystal

We report observations of topological defects around drops and bubbles that rise through a vertically aligned nematic liquid crystal. We provide direct evidence for downstream convection of the Saturn-ring defect and its transformation to a hyperbolic point defect. The point defect is convected further in the wake of the drop or bubble as the rising velocity increases. In equilibrium, both defect configurations may persist for long times in the narrow cell. But the point defect sometimes spontaneously opens into a Saturn ring, indicating the latter as the globally stable configuration in the presence of tight wall confinement.     

Localization of eigenvectors in random graphs

We consider spatial organization of point defects in the generalized model of defects formation in elastic medium by taking into account defects production by irradiation influence and stochastic contribution for defects dynamics satisfying the fluctuation dissipation relation. We have found that depending on initial conditions and control parameters reduced to defects generation rate caused by irradiation, temperature and the stochastic source intensity different stationary structures of defects can be organized during the system evolution. Studying phase transitions between phases characterized by low- and high defect densities in stochastic system we have shown that such phenomena are described by mechanisms inherent in entropy-driven phase transitions. Stationary patterns are studied by amplitude analysis of unstable slow modes.     

Localized defect modes of water waves through two-dimensional periodic bottoms with point defects

In this Letter, the localized defect modes of water waves over two-dimensional periodic bottoms with a point defect are investigated by supercell calculations and plane-wave expansion method. Two kinds of defects are introduced, one is a radius defect created by changing radius of cylinder, and another is a depth defect created by changing its depth. The results indicate that both can create defect modes, and the amplitude distributions of the defect modes are well localized in the vicinity of the defects with various patterns. The influences of radius and depth of defect cylinder on the defect modes are investigated in detail.     

Diffusion of particles over strongly anisotropic surface with traps

We investigate surface diffusion in a system of particles adsorbed on a two-dimensional strongly anisotropic lattice. There are two kinds of the lattice sites - ordinary sites and deep traps. Particles adsorbed in the ordinary sites can migrate over the surface, but particles adsorbed in traps are immobile. These particles do not move over the surface and they obstacle also the mobile particles migration (surface defects). Using kinetic Monte Carlo simulations we obtained coverage dependencies of the tracer, jump, and chemical diffusion coefficients. The coefficients are rather sensitive to the defect concentration. Even small admixture of the defects decreases drastically the fast diffusion. The effect is rather specific: strong dependence of the pre-exponential factor on the defect concentration and almost independent activation energy. The defect influence on the slow diffusion is weak. It results in strong decreasing of the surface diffusion anisotropy with the defect concentration. Such unusual behavior of the diffusion coefficients was observed in many experimental investigations of the surface diffusion of lithium, cesium, potassium, and strontium over strongly anisotropic W(1 1 2) and Mo(1 1 2) planes. It was shown that this specific behavior arises exclusively due to the surface anisotropy, and does not depend on the lateral interaction between the particles.     

Novel defect structures in nematic liquid crystal shells

We use double-emulsion drops to experimentally investigate the defect structures of spherical shells of nematic liquid crystals. We uncover a rich scenario of coexisting defect structures dictated by the unavoidable finite thickness of even the thinnest shell and by the thickness variation around the sphere. These structures are characterized by a varying number of disclination lines and pairs of surface point defects on the inner and outer surfaces of the nematic shell. In the limit of very thick shells the defect structure ultimately merges with that of a bulk nematic liquid crystal drop.     

The study of the optical properties of the GaAs with point defects

GaAs is a common material for negative electron affinity photoelectric cathodes. It has a widely application in night vision. It is unavoidable to produce point defects in the process of the GaAs growth. In this article, the first principle method is used to calculate the formation energy and the optical properties of six types familiar point defects in GaAs. Three types of point defects (Ga vacancy defect, As antisite defect and As interstitial defect) are easier to be formed in these six types according to the formation energy calculation. In fact, crystal GaAs is grown in an As-rich environment. The Ga vacancy, As antisite and As interstitial defects are easier to be formed in reality. Hence the theoretical calculation results are in keeping with the experiments. In this article, the optical properties of these three types are compared with that of perfect GaAs. The electron structures are changed as a result of the point defects. Some of the defect levels enter into the band gap and the electron transitions become easier. It makes the optical spectra move to the low-energy region. Additionally, GaAs with Ga vacancy defect and that with As interstitial defect shows similar optical properties. Therefore both of the two types of defects can be considered as the same in the later experiments. The theoretical results in this article provide the basis for experimental study for photoelectric emission of the real GaAs material related to the optical properties and electronic structures.     

六方AlN本征缺陷的第一性原理研究

用基于密度泛函理论平面波赝势法首先对六方AlN本征点缺陷(氮空位、铝空位、氮替代铝、铝替代氮、氮间隙、铝间隙)存在时的晶格结构进行优化，得到其稳定结构；然后通过各缺陷形成能的计算可得知其在生长过程中形成的难易程度；最后从态密度的角度对各种本征点缺陷引起的缺陷能级及电子占据情况进行了分析.发现除氮空位外其他本征缺陷在带隙中形成的能级都很深，要得到n型或p型AlN必须要引入外来杂质.计算得到的本征缺陷能级对于分析AlN的一些非带边辐射机理有重要帮助. 关键词： 六方AlN 形成能 缺陷能级 态密度     

Point defects patterning in irradiated α-zirconium: numerical study in the framework of the rate theory

We study point defects patterning in irradiated α-zirconium numerically. In our consideration, we exploit reaction-rate theory by taking into account sink density dynamics and a change in internal stress fields due to the presence of defects. Dynamics of defect populations are studied at different irradiation conditions. It is found that point defects patterning is accompanied by a formation of vacancy clusters; their morphology change is governed by irradiation temperature and damage rate. By using statistical analysis of spatially distributed vacancy clusters, it was shown that the characteristic size of these clusters is of several nanometers. Vacancy clusters' occupation densities and distributions over their sizes are studied in detail.     

Effects of defects on heat conduction of graphene/hexagonal boron nitride heterointerface

We investigate the effects of point defects on the Interface Thermal Resistance (ITR) of graphene/hexagonal boron nitride (G/h-BN) heterointerface with various stacking forms by ultrafast thermal pulse method. The results reveal that the ITR of different stacking forms presents a significant downward trend with the existence of point defects. This counterintuitive behavior is attributed to the defects increase the vibration intensity of out-of-plane phonons of graphene in low-frequency region, thus enhancing the phonons coupling between graphene and h-BN layer. ITR of G/h-BN is further reduced by 50% with the defect rate increases from 0% to 5% and that is reduced by 65% with the temperature rises from 200 K to 700 K. Besides, it is found that the defective G/h-BN has thermal rectification characteristic and that is positively related to temperature and defect rate. Our study provides a practical way for the application of defects in graphene and a new approach for the design of thermal rectifier devices.     

Defects in rutile and anatase polymorphs of TiO2: kinetics and thermodynamics near grain boundaries

The direct consequence of irradiation on a material is the creation of point defects-typically interstitials and vacancies, and their aggregates-but it is the ultimate fate of these defects that determines the material's radiation tolerance. Thus, understanding how defects migrate and interact with sinks, such as grain boundaries, is crucial for predicting the evolution of the material. We examine defect properties in two polymorphs of TiO(2)-rutile and anatase-to determine how these materials might respond differently to irradiation. Using molecular statics and temperature accelerated dynamics, we focus on two issues: how point defects interact with a representative grain boundary and how they migrate in the bulk phase. We find that grain boundaries in both polymorphs are strong sinks for all point defects, though somewhat stronger in rutile than anatase. Further, the defect kinetics are very different in the two polymorphs, with interstitial species diffusing quickly in rutile while oxygen defects-both interstitials and vacancies-are fast diffusers in anatase. These results allow us to speculate on how grain boundaries will modify the radiation tolerance of these materials. In particular, grain boundaries in rutile will lead to a space charge layer at the boundary and a vacancy-rich damage structure, while in anatase the damage structure would likely be more stoichiometric, but with larger defects consisting primarily of Ti ions.     

光子晶体局域缺陷模及耦合特性研究

用超胞平面波展开法计算了二维正方格子介质柱光子晶体缺陷模,系统模拟了在改变缺陷模数目和缺陷模之间的距离及在不同耦合方向等情况下的耦合特性。计算结果表明：局域缺陷模之间的耦合所产生分裂的缺陷模式频率随着缺陷之间的距离而发生变化．当缺陷之间距离增加时,缺陷模之间耦合变得越来越弱且奇模和偶模交替变化;随着耦合缺陷点数目增加,缺陷模在光子带隙内形成一个缺陷带;当平面波平行于缺陷模耦合方向入射时．可以同时激发奇模和偶模．当入射平面波垂直于耦合方向时．仅产生偶模;沿对角线方向耦合的定域化的缺陷模电磁场快速衰减使得那些方向每一个单谐振腔局域光场与它邻近的谐振腔不发生耦合,其本征频率与波矢无关。     

Imagery of local defects in multilayer components by short coherence length interferometry

We propose to image local defects inside multidielectric optical components by using a special configuration Linnik interference microscope, along with a CCD camera and a dedicated detection, to extract the amplitude scattered by the defects in the interference image. The use of a short coherence length source allows one to obtain interference only from a thin slice (~1microm) within the observed object. The object is tilted to permit the use of a dark-field configuration to enhance the defect contrast. We describe the experimental setup and the detection scheme. Images that exhibit local point defects on the interfaces of various multilayer optical components (laser mirrors) are presented.