First principles calculation of localized surface phonons and electron-phonon interaction at pb(111) thin films

A first principles calculation of the vibrational modes of Pb(111) thin films of thickness up to 14 layers reveals the existence of localized vibrational modes at the slab's surface. Both longitudinal and transverse surface modes localized a few atomic layers are found at energies above the bulk bands. The frequency of these modes presents a bilayer oscillatory behavior. The electron-phonon interaction of the slab's quantum well states is also calculated. We find a large (small) deformation potential for the lowest unoccupied (highest occupied) quantum well state. Its absolute value is also oscillatory with the number of layers.     

Effects of surface relaxation on the surface modes of a CsCl (001) slab shaped crystal

The vibrational frequencies of a 24-layer CsCl (001) slab have been calculated with an eleven-parameter shell model. Without surface relaxation, the results exhibit an instability in the form of a pair of imaginary-frequency Rayleigh modes for wave vectors over most of the surface Brillouin zone. To investigate the effects of relaxation on this dynamic instability, two kinds of relaxation have been used; (i) an inward relaxation of the two outermost planes, and (ii) an expansion of the entire slab in the z-direction (i.e. normal to the surfaces), followed by an inward relaxation of the two outermost planes. In the first case, the imaginary frequencies are removed for most wave vectors except for those very close to the zone center. In the second case, the imaginary frequencies are removed for all wave vectors. Due to the occurrence of two different surfaces of the slab, one containing only Cs⁺ ions, the other only Cl^? ions, two classes of surface modes are found: one with the vibrational amplitudes decreasing from the top layer to the bottom layer, the other vice versa. Longitudinal and transverse optical, and transverse accoustical surface modes are found in both classes. The frequencies of these surface modes are strongly dependent on the surface relaxations.     

Surface properties of rutile TiO2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results

Geometric structure, atomic vibrations and atomic charges and their thermally induced fluctuations have been calculated as a function of depth in, and thickness of, rutile TiO₂(1 1 0) slabs, within the framework of the variable-charge potential of Swamy and Gale [V. Swamy, J.D. Gale, Phys. Rev. B 62 (2000) 5406] at 300 K. Molecular dynamics simulations and lattice dynamics calculations were performed with a 2D periodic slab model for slab thicknesses between 3 and 11 triple layers (approximately 9-35 Å). Odd-even oscillations with respect to the number of slab layers are found for the surface relaxation for very thin slabs, and for the (slowly converging) rumpling in the middle of the slab. The Ti and O atomic charges in the outermost three atomic layers differ from the rest of the slab (they are less ionic); the thermal vibrations do not alter this picture. The atomic mean-square amplitudes are some 50% larger (more for O, less for Ti) at the surface than in the middle of the slab and decay rather slowly to the bulk values. Comparisons with the results of a rigid-ion potential for titania [M. Matsui, M. Akaogi, Mol. Simul. 6 (1991) 238] are presented for non-electronic properties.     

Quantum and geometric effects on the symmetric and anti-symmetric modes of the surface plasma wave

The propagation of the surface quantum plasma waves is investigated in a thin quantum plasma slab. The symmetric and anti-symmetric dispersion modes of the quantum surface wave are obtained by the plasma dielectric function with the kinetic dispersion model for the slab geometry. The quantum mechanical and slab geometric effects on the symmetric and anti-symmetric modes are also discussed.     

Molecular dynamics study on surface structure and surface energy of rutile TiO2 (1 1 0)

The formula for surface energy was modified in accordance with the slab model of molecular dynamics (MDs) simulations, and MD simulations were performed to investigate the relaxed structure and surface energy of perfect and pit rutile TiO₂(1 1 0). Simulation results indicate that the slab with a surface more than four layers away from the fixed layer expresses well the surface characteristics of rutile TiO₂ (1 1 0) surface; and the surface energy of perfect rutile TiO₂ (1 1 0) surface converges to 1.801±0.001 J m⁻². The study on perfect and pit slab models proves the effectiveness of the modified formula for surface energy. Moreover, the surface energy of pit surface is higher than that of perfect surface and exhibits an upper-concave parabolic increase and a step-like increase with increasing the number of units deleted along [0 0 1] and [1 1 0], respectively. Therefore, in order to obtain a higher surface energy, the direction along which atoms are cut out should be chosen in accordance with the pit sizes: [] direction for a small pit size and [0 0 1] direction for a big pit size; or alternatively the odd units of atoms along [1 1 0] direction are removed.     

Plasma characterization on carbon fiber cathode by spectroscopic diagnostics

This paper mainly investigates plasma characterization on carbon fiber cathodes with and without cesium iodide (CsI) coating powered by a ～300~ns, ～ 200~kV accelerating pulse. It was found that the CsI layers can not only improve the diode voltage, but also maintain a stable perveance. This indicates a slowly changed diode gap or a low cathode plasma expansion velocity. By spectroscopic diagnostics, in the vicinity of the cathode surface the average plasma density and temperature were found to be ～ 3× 10¹⁴~cm^-3 and ～ 5~eV, respectively, for an electron current density of ～ 40~A/cm². Furthermore, there exists a multicomponent plasma expansion toward the anode. The plasma expansion velocity, corresponding to the carbon and hydrogen ions, is estimated to be ～ 1.5~cm/μ s. Most notably, Cs spectroscopic line was obtained only at the distance ≤ 0.5~mm from the cathode surface. Carbon and hydrogen ions are obtained up to the distance of 2.5~mm from the cathode surface. Cs ions almost remain at the vicinity of the cathode surface. These results show that the addition of CsI enables a slow cathode plasma expansion toward the anode, providing a positive prospect for developing long-pulse electron beam sources.     

Diffraction of trapped (CsI)(n)Cs+: the appearance of bulk structure

We report an investigation of (CsI)(n)Cs (+) cluster structures (n = 30-39) studied using the recently developed technique of trapped ion electron diffraction. Contributions to diffraction from both rock salt (NaCl) and cesium chloride lattice (CsCl) derived isomeric structures are observed at size n = 32. This size can form a closed shell rhombic dodecahedron corresponding to the CsI bulk structure. All other sizes, n not equal32, are dominated by the NaCl structure. Density functional calculations and molecular dynamic simulations identify the presence of a stable CsCl lattice derived structure isomer which is consistent with these results.     

Plasmon modes of a superlattice — Classical vs quantum limits

The collective plasmon excitations of a superlattice are investigated in both the classical and quantum limits. Using a model that is applicable to superlattices whose constituent layers are either semiconductor- semiconductor, semiconductor-metal, or metal-metal, we show that the surface plasmon interface modes of each layer (slab) couple via the long range Coulomb interaction into two bands of plasmons with dispersion along the superlattice axis. Results for plasmon dispersion are presented for the classical limit (de Broglie wavelength less than the layer width) where the response is treated via a solution of Maxwell's equations using the bulk 3-D dielectric constant to describe each intervening layer. These results are compared to the plasmon dispersion in the quantum regime where the wave-vector frequency dependent dielectric constant of the superlattice is calculated taking into account quantization effects (subband structure). The relationship between the modes in both limits is derived.     

Cluster model approach for electronic structure of Si and Ge(111) and GaAs(110) surfaces

For the purpose of exploring how realistic a cluster model can be for semiconductor surfaces, extended Huckel theory calculations are performed on clusters modeling Si and Ge(111) and GaAs(110) surfaces as prototypes. Boundary conditions of the clusters are devised to be reduced. The ideal, relaxed, and reconstructed Si and Ge(111) surfaces are dealt with. Hydrogen chemisorbed (111) clusters of Si and Ge are also investigated as prototypes of chemisorption systems. Some comparison of the results with finite slab calculations and experiments is presented. The cluster-size dependence of the calculated energy levels, local densities of states, and charge distributions is examined for Si and Ge(111) clusters. It is found that a 45-atom cluster which has seven layers along the [111] direction is large enough to identify basic surface states and study the hydrogen chemisorption on Si and Ge(111) surfaces. Also, it is presented that surface states on the clean Si and Ge(111) clusters exist independent of relaxation. Further, the calculation for the relaxed GaAs(110) cluster gives the empty and filled dangling-orbital surface states comparable to experimental data and results of finite slab calculations. The cluster approach is concluded to be a highly useful and economical one for semiconductor surface problems.     

Characteristics analysis of hybrid plasmonic waveguide for low-loss lightwave guiding

It has been experimentally demonstrated that a low-loss guided hybrid mode is supported if a metal strip is embedded in a low index polymer layer surrounded by two high index slabs. In this paper, further numerical analyses on the guided hybrid modes are reported to fully elucidate the characteristics of the hybrid plasmonic waveguide. For a one-dimensional slab structure with a metal film of infinite width, simulation results exhibit that low-loss guided hybrid modes are associated with surface plasmon modes and dual dielectric slab modes. The optical properties of the guided modes are improved by increasing the field intensity which is confined into lossless dielectric layers by decreasing the metal film thickness and increasing the refractive index and thickness of the high-index slabs. The finite element method is used to investigate the lateral mode confinement of the optical guided modes by the corresponding metal strip. By reducing the metal film width, the guided modes are confined in the plane transverse to the direction of propagation and the characteristics are significantly improved. The hybrid plasmonic waveguide can be exploited for long-range propagation-based application such as optical interconnection.     

Guided modes in slab waveguides with a left handed material cover or substrate

We study guided modes propagating along a dielectric slab waveguide with a left handed material (LHM) cover or substrate. The dispersion relation is derived by using normalized waveguide parameters. An analytical method is then proposed to calculate the universal dispersion curves. Different from a slab waveguide with a LHM core, we find that guidance properties are strongly dependent on dielectric permittivity ε and magnetic permeability μ of the substrate and cover layers. For oscillating guided modes, fundamental zero order mode is not always absence, sometimes it exists in a restricted range of normalized propagation constant. First order mode behaves as other higher order modes and exists up to infinite high frequency. Higher order modes have no double degeneracy in the case of LHM cover layer. For surface guided modes, the existence and the type of the mode solutions with respect to different parameters are classified systematically and discussed in detail. Unlike a slab waveguide with a LHM core where the dispersion curve of TE₁ surface mode continues with that of oscillating TE₁ mode, the dispersion curve of TE₁ surface mode continues with that of oscillating TE₀ mode. It seems that the two different kinds of modes compensate each other to form one whole mode. Both TE and TM guided modes are discussed.     

Surface optical phonon—assisted electron Raman scattering in a semiconductor quantum disc

We have carried out a theoretical calculation of the differential cross section for the electron Raman scattering process associated with the surface optical phonon modes in a semiconductor quantum disc.electron states are considered to be confined within a quantum disc with infinite potential barriers.The optical phonon modes we have adopted are the slab phonon modes by taking into consideration the Frohlich interaction between an electron and a phonon.The selection rules for the Raman process are given.Numerical results and a discussion are also presented for various radii and thicknesses of the disc,and different incident radiation energies.     

Impurity dipole interactions in alkali halides at low temperature

Calculations of dipole correlations and internal-energy densities are reported for dilute dipole systems in the NaCl and CsCl lattices. The tensorial dipole interaction potential is used in thermal averaging in a two-dipole approximation. Actual lattice geometries are taken into account in the three-dimensional spatial averages. The dipoles are assumed to have equilibrium orientations along [100] in the NaCl lattice, and along either [100] or [111] in the CsCl lattice. It is found thatlocal antiparallel ordering is favored in both lattices at low temperatures. Comparison with recent, low-temperature dielectric data indicates that relaxation mechanisms are as important as local antiparallel ordering in limiting theT ^?1 increase of (??1)/(?+2) with decreasing temperature for OH^? doped KCl. A simplified, nonequilibrium mechanism is studied whereby parallel-correlated dipoles with interaction energies greater than2 kT in absolute value become nonalignable and do not contribute to?. This mechanism together with antiparallel ordering are found to describe the experimental data satisfactorily; but additional relaxation mechanisms are indicated. The contribution of the dipole interactions to the specific heat is also calculated, and is in qualitative agreement with measured specific heat data for OH^? doped KCl.     

Guided surface modes in a hollow slab waveguide with a left-handed material substrate or cover

The structural dispersion characteristics of guided surface modes in a hollow slab waveguide with a left-handed material substrate or cover are investigated. Dispersion relation is derived by using normalized parameters, and universal dispersion curves have been obtained analytically, by solving transcendental dispersion equations in a reverse way. Existence condition, mode degeneracy and other dispersion properties of guided surface modes have been discussed for different ? or μ of three layers for this substrate or cover layer.     

The lattice dynamics of CsCl,CsBr and CsI

Calculated dispersion curves and frequency spectra are presented for CsCl, CsBr and CsI. These calculations have been made using the deformation dipole model including both first and second neighbor non-coulomb forces. The best fit to the experimental results is provided by a simple five parameter first neighbor model.     

Softening of magnetorotons in a semi-infinite Fibonacci superlattice

Calculations of interlayer and intralayer screening of the Coulomb interaction on the softening of bulk and surface magnetoroton modes are presented for density and position modulations of the two-dimensional (2D) electron gas (EG) layers of a semi-infinite quasiperiodic superlattice. It is shown that the softening of these modes is due to an increase in the screening by all other layers of the effective intralayer Coulomb interaction. Numerical results are obtained for variable thickness of a 2DEG layer, the separation between layers and the distance between the surface layer and the top metal gate. The critical values of the structure parameters, determining the interlayer and intralayer screening of the Coulomb interaction, are obtained and used in constructing the phase diagrams showing the separation between the quantum fluid and charge-density wave phases.     

磁单负材料板附近的原子的自发辐射场分布

本文研究了磁单负材料板附近的两能级原子通过自发辐射激发的表面模式及场强分布. 磁单负材料是有效介电常数大于零而磁导率小于零的人工微结构材料. 根据麦克斯韦方程及边界条件, 这种材料板只支持TE极化的表面模式. 本文分析了具有不同磁导率和厚度的磁单负材料板所支持的表面模的性质, 如模式数目和模式的对称性, 进而讨论了这些特性对原子自发辐射场的空间分布的影响. 结果表明原子与磁单负材料板的距离可影响辐射场中表面模的比重, 当表面模起主要贡献时, 在材料板左表面上原子辐射场呈定向发射的分布. 而材料板右表面的辐射场分布取决于表面模的对称性和比重, 如果同时存在对称和反对称的表面模, 右表面的场很弱甚至完全消失, 而如果只存在对称或反对称的表面模, 右表面会有与左表面等强度的辐射场分布. 这些性质与原子在金属表面的辐射场分布明显不同, 我们的结果对原子辐射场的空间控制以及实现简单结构的单光子源有积极意义.     

CsI光阴极在10-100 keV X射线能区的响应灵敏度计算

为了满足10-100 keV高能X射线光电探测器研究的需要,对CsI光阴极在该能量范围的响应灵敏度进行了研究.基于高能量X射线光子与材料相互作用的物理过程,分析了康普顿散射等效应对CsI响应灵敏度的影响.推导了CsI的响应灵敏度与二次电子平均逃逸深度和光阴极厚度的关系式和二次电子平均逃逸深度与入射光子能量的关系式,计算了CsI在10-100 keV范围内的响应灵敏度,计算结果与实验测试数据相符,验证了分析与推导的可靠性.根据计算可以获得不同入射X射线能量下CsI光阴极的最佳厚度,从而为高能X射线光电探测器的设计优化提供了理论参考.     

Collective modes in a slab of interacting nuclear matter

We study the properties of a slab of nuclear matter. The behaviour with the slab thickness of the particle density, kinetic energy density and surface tension are given in the non-interacting case, together with the slab free response to an external field. Next we introduce a zero-range isovector interaction among the nucleons and analyze the slab collective excitations. For moderate momenta hard and soft modes are found, which exhaust most of the excitation strength. Their position and splitting in energy favourably compares with the splitted giant dipole resonance experimentally seen in deformed nuclei.     

The second Grüneisen constant of CsCl and CsI

The first order volume dependence of the Grüneisen constant, commonly known as the second Grüneisen constant, has been obtained in a quasi-harmonic approximation as a function of temperature for CsCl and CsI. The calculations are performed using a volume dependent modified rigid ion model of lattice dynamics. The variation of the microscopic second mode-Grüneisen parameter as a function of wave vector in various directions of high symmetry is also calculated. The theoretically calculated second Grüneisen constants are compared to the values calculated using available thermodynamic data.