Convergence properties of the supercell approach in the study of local defects in solids

The “supercell” scheme is applied to the study of local defects in MgO (Ca substitution, cation and anion vacancies) and bulk silicon (carbon substitution). The trend of the quantities of interest (defect formation energy, geometrical relaxation, charge distribution around the defect) as a function of the supercell size is explored; when neutral defects are considered, supercells containing 50 to 100 atoms are large enough to allow for most of the nuclear and electronic relaxation and to produce a negligible interaction between defects in different cells. These conclusions apply both to ionic and covalent host crystals. Present day ab initio quantum mechanical periodic computer programs can handle cells of such a size at a relatively low cost and high numerical accuracy.

When charged defects are considered (vacancies in MgO), the supercell scheme must be modified in order to avoid Coulomb divergencies, but the usually adopted correction, which consists in introducing a compensating uniform background of charge, generates spurious higher order electrostatic interactions, which are far from being negligible. The resulting defect formation energies show very slow, if any, convergence trends and “a posteriori” semiclassical corrections proposed in the literature do not represent a general solution to the problem. On the other hand, other properties, such as atom relaxation and charge distribution, show a much faster convergence than energy with respect to the cell size.     

Effect of point defects on electronic and magnetic properties of single-layer SiO

Based on spin-polarised density functional theory calculations, we investigated the effect of point defects on electronic and magnetic properties of the single-layer (SL) asymmetric washboard silicon oxide (aw-SiO). The SL-aw-SiO is a counterpart of black phosphorene, and a new candidate of two-dimensional material family. This structure is dynamically and thermally stable and is a nonmagnetic semiconductor with a direct band gap. We found that single vacancy and divacancy give rise to significant change in the electronic and magnetic properties of SL-aw-SiO. The band gap of aw-SiO can be tuned by the substitution of Si atom instead of O atom, the antisite defect, the O atom vacancy and two atom vacancies. In addition, impurity states due to the defects can occur in the band continua and hence the band gap of aw-SiO is reduced. Having an integer magnetic moment, SL-aw-SiO upon Si vacancy and by substitution of O atom instead of Si atom may display half-metallic features.     

Size effects of effective Young’s modulus for periodic cellular materials

With the wide demands of cellular materials applications in aerospace and civil engineering, research effort sacrificed for this type of materials attains nowadays a higher level than ever before. This paper is focused on the prediction methods of effective Young’s modulus for periodical cellular materials. Based on comprehensive studies of the existing homogenization method (HM), the G-A meso-mechanics method (G-A MMM) and the stretching energy method (SEM) that are unable to reflect the size effect, we propose the bending energy method (BEM) for the first time, and a comparative study of these four methods is further made to show the generality and the capability of capturing the size effect of the BEM method. Meanwhile, the underlying characteristics of each method and their relations are clarified. To do this, the detailed finite element computing and existing experimental results of hexagonal honeycombs from the literature are adopted as the standard of comparison for the above four methods. Stretch and bending models of periodical cellular materials are taken into account, respectively for the comparison of stretch and flexural displacements resulting from the above methods. We conclude that the BEM has the strong ability of both predicting the effective Young’s modulus and revealing the size effect. Such a method is also able to predict well the variations of structural displacements in terms of the cell size under stretching and bending loads including the non-monotonous variations for the hexagonal cell. On the contrary, other three methods can only predict the limited results whenever the cell size tends to be infinitely small. Supported by the National Natural Science Foundation of China (Grant No. 50775184), the National Basic Research Program of China (Grant No. 2006CB601-205), the Aeronautical Science Foundation (Grant No. 2008ZA53007), the Doctorate Foundation of Northwestern Polytechnical University (Grant No. CX200610), and the State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University (Grant No. 30715003)     

Correlation between strain and defects in Bi implanted Si

The strain in Si containing group-V impurities is a topical subject of study due to its potential applications in quantum computing. In this paper we study ²⁰⁹Bi implanted Si concerning the correlation between the strain produced by stopped Bi ions and trapping characteristics of the defects resulted from implantation. The depths distributions of stopped ions and primary defects are simulated and the distributions of permanent defects are modelled for Si implanted with low fluence ²⁰⁹Bi ions of 28 MeV kinetic energy. For comparison, these depths distributions were similarly calculated for ¹²⁷I ions with the same fluence and energy, implanted in Si. The results are compared with each other and correlated with the characteristics of traps in these systems, previously obtained. We demonstrate that the intensity of the strain field is the most important factor in changing of trap parameters, while the superposition between the region with strain and the region where defects are located is a second order effect.     

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.     

空位缺陷对金属基外延石墨烯态密度和电导率的影响

考虑到空位缺陷的存在和原子非简谐振动,以铜、镍基外延石墨烯为例, 研究了金属基外延石墨烯空位缺陷浓度和态密度以及电导率随温度的变化规律,探讨了空位缺陷的影响。结果表明：(1) 空位缺陷浓度随温度升高而非线性增大,外延石墨烯的空位缺陷浓度及其随温度的变化率均大于石墨烯; (2) 与石墨烯相同,金属基外延石墨烯的态密度变化曲线对电子能量为0为对称,但空位缺陷的存在使态密度在电子能量为零时的值不为零,空位缺陷对导带态密度的影响大于价带;态密度随空位缺陷浓度的增大而线性减小,但减小幅度不大,而温度对石墨烯态密度几乎无影响;（3）金属基外延石墨烯的电导率近似等于电子声子相互作用贡献的电导率,并随温度升高而非线性减小;空位缺陷的存在使电导率有所减小,但只在较高温度下才明显。原子非简谐振动情况的电导率稍大于简谐近似的电导率,温度愈高,两者电导率的差愈大,即非简谐效应愈显著。     

Generation of spectral holes by inserting central structurally chiral layer defects in periodic structurally chiral materials

The insertion of a structurally chiral layer defect between two identical chiral mirrors, made of periodic structurally chiral materials such as chiral liquid crystals and chiral sculptured thin films, generates two different types of spectral holes, depending on the thicknesses of the chiral mirrors and the central layer defect.     

The interaction of a screw dislocation with point defects in bcc iron

In this study, we calculate the interaction energy of intrinsic point defects vacancies and interstitials) with screw dislocations in body-centered cubic iron. First (we calculate the dipole tensor of a defect in the bulk crystal using molecular statics. Using a formulation based on linear elasticity theory, we calculate the interaction energy of the defect and the dislocation using both isotropic and anisotropic strain fields. Second, we perform atomistic calculations using molecular statics methods to directly calculate the interaction energy. Results from these two methods are compared. We verify that continuum methods alone are unable to correctly predict the interactions of defects and dislocations near the core. Although anisotropic theory agrees qualitatively with atomistics far from the core, it cannot predict which dumbbell orientations are stable and any continuum calculations must be used with caution. Spontaneous absorption by the core of both vacancies and dumbbells is seen. This paper demonstrates and discusses the differences between continuum and atomistic calculations of interaction energy between a dislocation core and a point defect.     

Existence of periodic solutions and closed invariant curves in a class of discrete-time cellular neural networks

This paper discusses the dynamical behavior of excitatory-inhibitory discrete-time cellular neural networks (DTCNNs) with piecewise linear output functions. Our analysis shows that such DTCNNs have periodic solutions and closed invariant curves, and all their solutions, except for fixed points, eventually stay on the closed invariant curves. Moreover, these results are also illustrated by examples and figures. These results demonstrate that excitatory-inhibitory DTCNNs can exhibit permanent nonlinear oscillations. Moreover, such DTCNNs with permanent nonlinear oscillations may be chosen arbitrarily to close a DTCNN satisfying the SP-Condition which ensures the complete stability of DTCNNs. Thus, this work indicates that the SP-Condition on complete stability is not robust.     

Extended topological defects as sources and outlets of dislocations in spherical hexagonal crystals

Extended topological defects (ETDs) arising in spherical hexagonal crystals due to their curvature are considered. These prevalent defects carry a unit total topological charge and are surrounded by scalene pentagonal boundaries. Topological peculiarities of reactions between ETDs and dislocations are considered. Similarly to boundaries of the usual planar crystalline order the ETDs emit and absorb the dislocations without preservation of their dislocational charge. Dislocations located inside the ETD area lose it and the enforced ETD decay can proceed in different ways without conservation of the total Burgers vector of the dislocations emitted.     

The hydrothermal growth of α-quartz and the nature of the physico-chemical defects detected in the resulting crystal

Abstract

The development of α-quartz for high frequencies devices leads to a strong reduction of the thickness of the piezoelectric sheet. Such a thickness is comparable to the size of the defects. Consequently, the main objective for the improvement of the performances of α-quartz used as a piezoelectric material is to reduce the density of physico-chemical defects.

Our work has been focussed in two directions:

(i) the identification of different physico-chemical defects using the overlap of different techniques (X-ray topography, IR spectroscopy, Cathodoluminescence, Thermo-luminescence, EPR,…)

(ii) attempts at improving the correlations between the different parameters governing the hydrothermal crystal growth of a-quartz and the nature or the density of defects.     

Micro-electroluminescence spectroscopy investigation of mounting-induced strain and defects on high power GaAs/AlGaAs laser diodes

The degradation behaviour of AlGaAs high power laser bars has been investigated using micro-electroluminescence (-EL) spectroscopy, electroluminescence microscopy (ELM) and micro-photocurrent (-PC) spectroscopy. The emitters in each bar have been individually studied in detail. A significant blue shift of the EL spectra was observed for certain emitters. Inspection of these blue-shifted emitters with ELM also showed the presence of extended defects. The EL spectral shifts correlate with the blue shift of the quantum well (QW) absorption edge observed by photocurrent (PC) spectroscopy and is caused by a mounting induced strain. This correlation suggests that -EL spectroscopy is a reliable and sensitive technology for the recognition of defective emitters and thus for the reliability assessment of high power laser bars.     

Angular dependences of critical current density in YBCO thin films with crossed columnar defects

We investigated the dependences of the critical current density J_c on the magnetic field angle θ in YBa₂Cu₃O_7−δ thin films with the crossed configurations of the columnar defects (CDs). To install the crossed CDs, the films were irradiated using the high energetic Xe ions at two angles relative to the c-axis. The additional peak around the c-axis appears in the J_c(θ) for all irradiated films. In lower magnetic fields, the height of the J_c(θ) peak caused by the crossed CDs with the crossing angles θ_i = ±10° was higher than that for the parallel CDs. It is considered that the correlation of the flux pinning by the crossed CDs along the c-axis occurs even in the case of θ_i = ±25°, which was also suggested by the kink behaviors of the scaling parameters of the current–voltage characteristics near 1/3 of the matching field. In higher magnetic fields, on the other hand, the height and width of the J_c(θ) peak for the crossed CD configurations rapidly reduce with increasing the magnetic field compared to the parallel ones. In the crossed CD configurations, the dispersion in the direction of CDs would prevent the correlation of flux pinning along the c-axis in high magnetic fields, which occurs in the parallel CD configurations due to the collective pinning of flux lines including the interstitial flux lines between the directly pinned flux lines by CDs.     

Electron on a cylinder with topological defects in a homogeneous magnetic field

In this work we study the effects of the geometry and topology of a cylinder on the energy levels of an electron moving in a homogeneous magnetic field. We consider the existence of topological defects as a screw dislocation and a disclination. When we take the region of movement as the full cylindrical surface, we find that, by increasing the strength of the screw dislocation, the dispersion on the electronic energy levels is affected and monotonically increasing. For an electron moving in an almost flat region we show that the dispersion on the Landau levels decrease monotonically as we increase the strength of the screw dislocation. The lowest Landau level can reach a zero value, leaving the energy of the system solely given by the geometry of the cylinder, which does not depend on the magnetic field. In both situations, as we change the deficit angle of the disclination, we observe that the energy levels are shifted and the magnitude of such shift depends on the magnetic field. The Landau levels for a flat sample are recovered in the limit of an infinite cylinder radius.     

基于元胞自动机的对向行人交通流仿真研究

基于元胞自动机对对向行人交通流进行仿真研究. 模型利用四个动态参数反映行人移动区域和其视野范围内的实际情况,从而决定行人的行为选择,行人可以根据自身周围的情况选择前进、后退、等待、左右移动、交换位置等行为. 仿真研究不同方向比例与不同系统规模的对向行人流的速度-密度、流量-密度关系. 研究结果表明,系统存在相位转换和临界密度,方向比例和系统规模对行人流的速度-密度、流量-密度关系曲线的形状和系统临界密度值有一定的影响. 关键词： 元胞自动机 对向行人流 动态参数 临界密度     

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     

基于高级统计能量分析的周期加筋板振动特性研究

统计能量分析(statistical energy analysis, SEA)是复杂耦合系统中、高频动力学特性计算的有力工具. 本文以波传播理论和SEA的基本原理为基础, 研究周期加筋板中弯曲波传播特性. 分析了周期结构的频率带隙特性和加强筋对板上弯曲波的滤波特性对SEA计算结果的影响规律, 发现经典SEA由于忽视了加筋板中物理上不相邻子系统间存在的能量隧穿效应, 而导致响应预测结果产生最高近 40 dB的误差. 为了解决这一问题, 本文应用高级统计能量分析(advanced statistical energy analysis, ASEA)方法, 考虑能量在不相邻子系统间的传递、转移和转化的物理过程, 从而大幅提高子系统响应的预测精度, 将误差在大部分频段降低至小于5 dB. 设计了模拟简支边界条件的加筋板振动测试实验装置, 实验测试结果与有限元结果符合较好, 对理论模型进行了验证.     

KDP晶体本征中性点缺陷的第一性研究

 用第一性原理研究了KH2PO4(KDP)晶体中性本征点缺陷的形成能并计算了常温下点缺陷的浓度。计算得到中性填隙氢原子的形成能为2.05 eV,进而得到298 K下的浓度约为1.21×10^-17 mol/L。由于填隙氢原子在带隙中形成缺陷能级,并使能隙降低了2.6 eV, 因此消除填隙氢原子有利于提高晶体在355 nm附近的激光损伤阈值。计算得到的氧间隙、氧空位、钾空位和氢空位的形成能分别为0.60、5.25、6.50 和6.58 eV,常温下它们在晶体中也以较高的浓度存在。钾空位使晶胞体积增大约3.2%,并可能提高晶体电导率,从而降低光损伤阈值。P取代K的反位结构缺陷形成能尽管较低(4.1 eV), 但由于晶体生长溶液中P是以PO4四面体的形式存在,故此点缺陷的存在几率很小。