Local density of optical states calculated by the mode spectrum in stratified media

The local density of optical states(LDOS)is an important physical concept,which can characterize the spontaneous emission of microcavities.In order to calculate the LDOS,the relationship between the mode spectrum and the LDOS is established.Then,based on the transfer matrix method and the effective resonator model,the leaky loss of the leaky mode and the mode spectrum in the one-dimensional photonic bandgap crystal waveguide are calculated,results of which indicate that the mode spectrum can characterize the leaky loss of the leaky mode.At last,the density of optical states(DOS),and the LDOS in each layer are calculated.The partial DOS and the partial LDOS in the quantum well,related to the fundamental leaky mode,can be used to find out the optimal location of the quantum well in the defect layer to couple more useful photons into the lasing mode for lasers.

Characteristics of local photonic state density in an infinite two-dimensional photonic crystal

The local density of photonic states （LDPS） of an infinite two-dimensional （2D） photonic crystal （PC） composed of rotated square-pillars in a 2D square lattice is calculated in terms of the plane-wave expansion method in a combination with the point group theory. The calculation results show that the LDPS strongly depends on the spatial positions. The variations of the LDPS as functions of the radial coordinate and frequency exhibit “mountain chain” structures with sharp peaks. The LDPS with large value spans a finite area and falls abruptly down to small value at the position corresponding to the interfaces between two different refractive index materials. The larger/lower LDPS occurs inward the lower/larger dielectric-constant medium. This feature can be well interpreted by the continuity of electricdisplacement vector at the interface. In the frequency range of the pseudo-PBG （photonic band gap）, the LDPS keeps very low value over the whole Wiger-Seitz cell. It indicates that the spontaneous emission in 2D PCs cannot be prohibited completely, but it can be inhibited intensively when the resonate frequency falls into the pseudo-PBG.

Spontaneous-emission control by local density of states of photonic crystal cavity

The local density of states （LDOS） of two-dimensional square lattice photonic crystal （PhC） defect cavity is studied. The results show that the LDOS in the centre is greatly reduced, while the LDOS at the point off the centre （for example, at the point （0.3a, 0.4a）, where a is the lattice constant） is extremely enhanced. Further, the disordered radii are introduced to imitate the real devices fabricated in our experiment, and then we study the LDOS of PhC cavity with configurations of different disordered radii. The results show that in the disordered cavity, the LDOS in the centre is still greatly reduced, while the LDOS at the point （0.3a, 0.4a） is still extremely enhanced. It shows that the LDOS analysis is useful. When a laser is designed on the basis of the square lattice PhC rod cavity, in order to enhance the spontaneous emission, the active materials should not be inserted in the centre of the cavity, but located at positions off the centre. So LDOS method gives a guide to design the positions of the active materials （quantum dots） in the lasers.

Local density of states of dc-biased superlattices with time-dependent imperfection

The single-particle Green＇s function for a dc-biased superlattices with single impurity potential varying harmonically with time has been obtained in the framework of U（t,t＇） method and Floquet-Green＇s function. The calculation of the local density of states shows that new states will emerge between the resonant Wannier-Stark states as a result of the intervention of time-dependent impurity potential, and the increase in electric field strength of impurity will result in the growing of the number of new states between the gaps of neighbouring Stark ladders.

Estimation the Density of Localized State Glassy Se_(100-x)Zn_(x) Thin Films by Using Space Charge Limited Conduction Measurement

The dc conductivity in vacuum evaporated amorphous thin films of the glassy alloys Se100–xZnx(2 ≤ x ≤ 20) are meas-ured in the temperature range (308 - 388 K). The dc conductivity (σdc) is increases with increased of Zn concentration in the glassy alloys. The activation energy (ΔE) decreases with increase of Zn content. The conduction is explained on the basis of localized state in the mobility gap. To study the effect of electric field, a Current-Voltage characteristic has been measured at various fixed temperatures. The Current-Voltage data are fitted into the theory of space charge limited conduction in case of uniform distribution of traps in mobility gap at high electric fields (E ~104 V/cm) of these materials. The density of localized state (g0) are estimated by fitting in theory of space charge limited conduction (SCLC) at the temperature range of (352 - 372 K) in the glassy Se100–xZnx. The density of localized state (0) near the Fermi level are increases with increase of Zn concentration in the (Se100–xZnx) thin films and explain on the basis of increase of the Zn-Se bond.

Vortex bound states influenced by the Fermi surface anisotropy

The spatial distribution of vortex bound states is often anisotropic,which is correlated with the underlying property of materials.In this work,we examine the effects of Fermi surface anisotropy on vortex bound states.The large-scale calculation of vortex bound states is introduced in the presence of fourfold or twofold Fermi surface by solving the Bogoliubov–de Gennes(BdG)equations.Two kinds of quasiparticles’behaviors can be extracted from the local density of states(LDOS)around a vortex.The angle-dependent quasiparticles will move from high energy to low energy when the angle varies from curvature maxima to minima of the Fermi surface,while the angle-independent quasiparticles tend to stay at a relatively higher energy.In addition,the weight of angle-dependent quasiparticles can be enhanced by the increasing anisotropy degree of Fermi surface.

Electron states scattering off line edges on the surface of topological insulator

We study the local density of states （LDOS） for electrons scattering off the line edge of an atomic step defect on the surface of a three-dimensional （3D） topological insulator （TI） and the line edge of a finite 3D TI, where the front surface and side surface meet with different Fermi velocities, respectively. By using a S-function potential to model the edges, we find that the bound states existed along the step line edge significantly contribute to the LDOS near the edge, but do not modify the exponential behavior away from it. In addition, the power-law decaying behavior for LDOS oscillation away from the step is understood from the spin rotation for surface states scattering off the step defect with magnitude depending on the strength of the potential. Furthermore, the electron refraction and total reflection analogous to optics occurred at the line edge where two surfaces meet with different Fermi velocities, which leads to the LDOS decaying behavior in the greater Fermi velocity side similar to that for a step line edge. However, in the smaller velocity side the LDOS shows a different decaying behavior as x-1/2, and the wavevector of LDOS oscillation is no longer equal to the diameter of the constant energy contour of surface band, but is sensitively dependent on the ratio of the two Fermi velocities. These effects may be verified by STM measurement with high precision.

Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory

This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].

Local density of states around two nonmagnetic impurities in cuprate superconductors

The local density of states （LDOS） around two nonmagnetic impurities which are located at different sites is studied within the two-dimensional t-J-U model. The order parameters are determined in a self-consistent way with the Gutzwiller projected mean-field approximation and the Bogoliubov-de Gennes theory. When the two impurities are located one or two sites away, we find the supercon- ductivity coherence peaks are more strongly suppressed and the zero-energy peak （ZEP） has split into two peaks. Whereas when the two impurities are located next to each other, the ZEP vanished, and LDOS does not change a lot compared with the case away from the impurities.

Size effect of quantum conductance in carbon nanotube Y-Junctions

This paper studies the quantum conductance properties of three-terminated carbon nanotube Y-junctions, which are built by connecting three （5,5） single-walled carbon nanotubes. The results show that the quantum conductance at the Fermi energy oscillates periodically with the junction＇s size, and the number of oscillating periodic layers is 3 which is the same as that in the two terminated （10, 0）/m（5, 5）/（10, 0） junctions. Moreover, this Y-junction with different size exhibits an obviously different distribution of electron current in the two drain branches, called shunt valve effect of electronic current. Thus the degree of this effect can be controlled and modulated directly by constructing the three branches＇ sizes or the distribution of defect. The results show in detail that the difference between the two drain currents can be up to two times for some constructions with special sizes. In addition, the uniform distribution of defects in the Y-junction leads to lower quantum conductance than that of other defect configurations.

Density function theoretical study on the complex involved in Th atom-activated C–C bond in C2H6

Density functional theory（DFT） calculations are performed to investigate the reactivity of Th atom toward ethane C–C bond activation.A comprehensive description of the reaction mechanisms leading to two different reaction products is presented.We report a complete exploration of the potential energy surfaces by taking into consideration different spin states.In addition,the intermediate and transition states along the reaction paths are characterized.Total,partial,and overlap population density of state diagrams and analyses are also presented.Furthermore,the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function（ELF） and Mayer bond order.Infrared spectrum（IR） is obtained and further discussed based on the optimized geometries.

Modification of spontaneous emission rate of micrometer-sized light sources using hollow-core photonic crystal fibers

We investigate numerically and experimentally the modification of the spontaneous emission rate for micrometersized light sources embedded in a hollow-core photonic crystal fiber （HCPCF）. The diameter of the light source is deliberately chosen such that they could be easily introduced into the central hole of the hollow-core photonic crystal fiber by capillary force. The photoluminescence from the microparticles is measured by using an inverted microscope in combination with a spectrometer. The modification of the spontaneous emission rate is observed in a wavelength region where there is no band gap. The experimental observations are consistent with the simulation results obtained by the plane wave expansion and finite-difference time-domain techniques.

Local density of states in photonic crystal cavity

Local radiative density of optical states （LDOS） offers a tool to control the radiative rate of spontaneous emission from molecules, atoms, and quan- tum dots, which is proportional to LDOS. This paper presents that LDOS how to make the population of excited-state decay exponentially in time, and how these dynamics can be affected. By adopting the plane-wave expansion method, properties of an inverse-opal photonic crystal are studied with the help of photonic dispersion relations. Results in this paper show that the LDOS is radically modified in photonic crystal, and the rate of spontaneous emission can be described by the functions of position in the crystal and orientation of transition dipole moment.

Understanding Chemical Reactivity in Extended Systems：Exploring Models of Chemical Softness in Carbon Nanotubes

Chemical reactivity towards electron transfer is captured by the Fukui function.However,this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states.In such a case,the first-order chemical response is not independent of the perturbation and the correct response has to be computed using the mathematical formalism of perturbation theory for degenerate states.Spatialpseudo-degeneracy is ubiquitous in nanostructures with high symmetry and totally extended systems.Given the size of these systems,using degenerate-state perturbation theory is impractical because it requires the calculation of many excited states.Here we present an alternative to compute the chemical response of extended systems using models of local softness in terms of the local density of states.The local softness is approximately equal to the density of states at the Fermi level.However,such approximation leaves out the contribution of inner states.In order to include and weight the contribution of the states around the Fermi level,a model inspired by the long-range behavior of the local softness is presented.Single wall capped carbon nanotubes(SWCCNT) illustrate the limitation of the frontier orbital theory in extended systems.Thus,we have used a C360 SWCCNT to test the proposed model and how it compares with available models based on the local density of states.Interestingly,a simple Hü ckel approximation captures the main features of chemical response of these systems.Our results suggest that density-of-states models of the softness along simple tight binding Hamiltonians could be used to explore the chemical reactivity of more complex system,such a surfaces and nanoparticles.

Effect of Magnetic-Impurity Scattering in Disordered Two-Dimensional Square Lattices Around Half Filling

Abstract Weak-localization effect in the presence of magnetic impurities is studied in disordered two-dimensional tight-binding square lattices around half filling. Both the magnetic and nonmagnetic impurities are assumed to be randomly distributed on small fractions of the sites, while the nonmagnetic impurities have a strong potential yielding a unitary-limit scattering. We derive in details the expressions of diffusive π modes in the retarded-retarded （or advanced- advanced） channel, which result from the existence of particle-hole symmetry. The quantum interference correction to the density of states is calculated. While the magnetic-impurity scattering suppresses the quantum correction from π-mode cooperon, it does not affect the contribution of π-mode diffuson.

基于GMM-DBC的CSI室内定位算法

针对贝叶斯室内定位技术存在定位精度低及时间复杂度较高的问题,提出了一种基于高斯混合模型和密度聚类(GMM-DBC)的信道状态信息(CSI)定位算法.通过对分模型参数的初次估计构建GMM概率分布模型并进行误差计算;引入确定分模型个数(DSM)策略,结合误差计算结果更新GMM模型参数,减小由模型精度引起的定位误差;基于不同参考点的分布特征,判断参考点间紧密程度,将紧密相连的参考点划为一类,减小搜索范围,降低时间复杂度;根据分簇结果,利用改进的贝叶斯概率算法进行权值计算,得到最终定位结果.实验结果表明:所提算法能较好地提高定位精度,降低时间复杂度.

转角双层石墨烯中的势杂质效应

近年来,平带在转角双层石墨烯(TBG)中的发现引起了越来越多的关注。在这项工作中,我们报告了我们对这个平带系统中杂质效应的研究,这对于真实材料来说是一个重要问题。通过采用Lanczos递归方法,我们求解了杂质附近的局域态密度(LDOS)。我们发现,对于大尺寸的杂质,一系列束缚态在杂质内部形成,LDOS中平带所对应的峰在杂质边界附近被压制,而在杂质内部由于杂质势的作用而发生平移。随着杂质尺寸变小,其对平带的影响变弱,这符合其大尺寸Wannier函数的预期。这个特性与通常具有小尺寸局域Wannier轨道的平带系统有所不同,表明TBG中的平带对小尺寸杂质更加稳定。

Prediction of chemical short-range order in high-/medium-entropy alloys

Chemical short-range orders(CSROs),as the built-in sub-nanoscale entities in a high-/medium-entropy alloy(H/MEA),have aroused an ever-increasing interest.With multi-principal elements in an H/MEA to form a complex concentrated solution,a variety of sub-systems of species exist to induce the metastable ordered compounds as candidates for ultimate CSROs.The issues remain pending on the origin of CSROs as to how to judge if CSRO will form in an H/MEA and particularly,what kind of CSROs would be stably produced if there were multiple possibilities.Here,the first-principles method,along with the proposed local formation energy calculation in allusion to the atomic-scale chemical heterogeneities,is used to predict the CSRO formation based on the mechanical stability,thermodynamic formation energy,and electronic characteristics.The simulations are detailed in an equiatomic ternary VCoNi MEA with three kinds of potential compounds,i.e.,L1_(1),L1_(2),and B2,in the face-centered cubic matrix.It turns out that L1_(1)is stable but hard to grow up so as to become the final CSRO.L1_(1)is further predicted as CSROs in CrCoNi,but unable to form in FeCoNi and CrMnFeCoNi alloys.These predictions are consistent with the experimental observations.Our findings shed light on understanding the formation of CSROs.This method is applicable to other H/MEAs to design and tailor CSROs by tuning chemical species/contents and thermal processing for high performance.

甲硫醇在Cu(111)表面的解离吸附:密度泛函理论研究(英文)

采用基于密度泛函理论的第一性原理方法和平板模型研究了CH_3SH分子在Cu(111)表面的吸附反应.系统地计算了S原子在不同位置以不同方式吸附的一系列构型,第一次得到未解离的CH_3SH分子在Cu(111)表面顶位上的稳定吸附构型,该构型吸附属于弱的化学吸附,吸附能为0.39 eV.计算同时发现在热力学上解离结构比未解离结构更加稳定,解离的CH_3S吸附在桥位和中空位之间,吸附能为0.75-0.77 eV计算分析了未解离吸附到解离吸附的两条反应路径,最小能量路径的能垒为0.57 eV.计算结果还表明S—H键断裂后的H原子并不是以H_2分子的形式从表面解吸附而是以与表面成键的形式存在.通过比较S原子在独立的CH_3SH分子和吸附状态下的局域态密度,发现S—H键断裂后S原子和表面的键合强于未断裂时S原子和表面的键合.

MgB_2状态方程的第一原理计算(英文)

利用基于局域密度近似框架下的第一原理平面波方法,结合HGH型相对论分析赝势,对MgB2的晶格参数和状态方程进行了计算,所得结果与实验值及其他理论得到的计算值相符合。