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.

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.

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].

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.

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.

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。

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.

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。

固相法聚烯烃氯化基本现象研究

以固相法高氯化聚乙烯（ＨＣＰＥ）的制备为例，研究固相法聚烯烃氯化中的基本现象。结果表明：固相法聚烯烃氯化中存在着明显的粘结、烧结、局部过热和密度增高等现象．温度是影响粘结和烧结的主要因素，粘结使氯化速度降低、氯分布均匀性变差．局部过热导致晶区熔融参与氯化，原料、氯含量和粘结决定了产物的密度。

氢化非晶硅薄膜晶体管的低频噪声特性

针对氢化非晶硅薄膜晶体管(hydrogenated amorphous silicon thin film transistor,a-Si:H TFT)的低频噪声特性展开实验研究.由测量结果可知,a-Si:H TFT的低频噪声特性遵循1/f~γ(f为频率,γ≈0.92)的变化规律,主要受迁移率随机涨落效应的影响.基于与迁移率涨落相关的载流子数随机涨落模型(?N-?μ模型),在考虑源漏接触电阻、局域态俘获及释放载流子效应等情况时,对器件低频噪声特性随沟道电流的变化进行分析与拟合.基于a-Si:H TFT的亚阈区电流-电压特性提取器件表面能带弯曲量与栅源电压之间的关系,通过沟道电流噪声功率谱密度提取a-Si:H TFT有源层内局域态密度及其分布.实验结果表明:局域态在禁带内随能量呈e指数变化,两种缺陷态在导带底密度分别约为6.31×10^(18)和1.26×10^(18)cm^(-3)·eV^(-1),特征温度分别约为192和290 K,这符合非晶硅层内带尾态密度及其分布特征.最后提取器件的平均Hooge因子,为评价非晶硅材料及其稳定性提供参考.

Fibonacci链的电子结构特性

对由递推关系Sm+1={Sm|Sm-1}生成的Fibonacci链,从Anderson紧束缚模型出发,用负本征值理论及三对角高阶厄米矩阵本征值理论,对电子的态密度和能级结构进行数值研究,直观简洁地论证其三分叉的能带结构.用重整化群方法,结合散射理论,研究链中电子的局域长度和输运系数,发现具有不同局域属性的能态.一些特定的能量区间值存在扩展态,其相应的输运系数接近1.绝大部分能量对应的电子具有很小或几乎为零的局域长度,说明链中存在相当数量的局域态.定性得出电子输运系数随Fibonacci链参数变化的规律.

聚乙烯载流子迁移率与空间电荷包形成机理

空间电荷包现象是电介质绝缘材料即将发生击穿破坏的重要标志。现有理论分析与仿真结果表明,电介质中载流子迁移率与场强的非线性关系是电荷包形成的重要条件。然而,此非线性关系的物理机制尚不清楚。为此,针对迁移率与场强的非线性关系展开研究,旨在解释聚乙烯材料中空间电荷包的形成机理。基于聚乙烯材料的定域态密度分布函数,利用以跳跃电导方式运动的电子性载流子迁移率公式,计算得到并分析了不同场强、最深陷阱中心能级与陷阱浓度等条件下的迁移率-载流子浓度关系。在迁移率的计算中,采用数值方法计算了Fermi能级,相对于解析近似方法具有更高的精度。迁移率的计算结果印证了陷阱填充效应的存在:随着陷阱不断被填充,新注入的载流子将受陷于较浅的陷阱,从而导致载流子的平均迁移率有较大提高。基于这种陷阱对载流子迁移率的调制作用,通过定性分析得出结论:电荷包运动方向后方的载流子对陷阱的填充效应可以使电荷包前后沿载流子的速度基本一致,从而为空间电荷包的形成和维持提供了一种可能的解释。

固氩高压物态方程和弹性性质的密度泛函理论计算

用平面波赝势方法结合局域密度近似密度泛函理论(DFT-LDA)计算了零温下固态氩晶体在压力0～82 Gpa的p-V关系和弹性性质,计算结果与静高压实验数据符合较好,计算结果表明局域密度近似方法能较好地描述固氩晶体高压下的性质,采取合理的方法和计算参数,惰性气体固态晶体高压下的力学性质可以比较准确地计算出来,这可为一些还不能通过实验进行研究的物态分析提供借鉴.