Local state density and the reflectivity of electrons at a crystal surface

Local densities of electron states at and near the surface of a semi-infinite solid are discussed and compared with the corresponding ones in the infinite solid. The reflectivity coefficients for electrons, incident from both sides on the surface, are shown to be closely related to these densities. Illustrating results are given for the one-dimensional model crystal. The surface Green function (SGF) method is used.     

The segregation of carbon to the (110) surface of a Fe-10at% Si single crystal

The kinetics of the surface segregation of carbon to the (110) surface of a Fe-10at%Si single crystal was studied in the temperature range 350–430°C by Auger electron spectroscopy. The results could not be explained by diffusion models. However, it was found that the rate determining process was graphite island growth on the surface of the crystal to attain a maximum coverage of 40%. The activation energy for the process is (230±20) kJ/mol and the hexagonal constant for the graphite overlayer is 0.245±0.002 nm. These results are in contrast with segregation results obtained for a Fe-6at%Si single crystal where bulk diffusion was the rate limiting process and a maximum carbon coverage of 12% was observed.     

The steady state out-of-plane response of a Timoshenko curved beam with internal damping

The steady state out-of-plane response of a Timoshenko curved beam with internal damping to a sinusoidally varying point force or moment is determined by use of the transfer matrix approach. For this purpose, the equations of out-of-plane vibration of a curved beam are written as a coupled set of the first order differential equations by using the transfer matrix of the beam. Once the matrix has been determined by numerical integration of the equations, the steady state response of the beam is obtained. The method is applied to free-clamped non-uniform beams with circular, elliptical, catenary and parabolical neutral axes driven at the free end; the driving point impedance and force or moment transmissibility are calculated numerically and the effects of the slenderness ratio, varying cross-section and the function expressing the neutral axis on them are studied.     

Image-potential-induced surface state at Si(100)

We have identified a surface state on Si(100) (2×1) at a binding energy of 0.69±0.05 eV with respect to the vacuum level. Band-structure calculations within the GW method reveal that almost 80% of the probability density of the resonance is located in front of the surface. We therefore assign the surface resonance to an image-potential state. It has a lifetime of about 10 fs and contributes significantly to two-photon photoemission from Si(100). PACS 73.20.At; 79.60.Bm; 79.60.Dp; 79.60.Ht     

AFM observation of a retgersite crystal surface growing in a water-ethanol solution

In situ investigation of the growth and dissolution of retgersite crystals α-NiSO₄ · 6H₂O in water-ethanol solutions (10–50 wt % of ethanol) was made by atomic force microscopy (AFM). The habit of crystals grown in aqueous and water-ethanol solutions, as well as the Raman scattering spectra, were identical. It is shown that the typical peak of sulphate ions at 981 cm⁻¹ does not change after the addition of ethanol. Absorption spectra of aqueous and water-ethanol solutions also have similar characteristic features. AFM images of hillocks on the (001) face of retgersite crystals were obtained directly in the process of their growth. Using a series of distorted AFM images obtained in situ, a geometrical calculation scheme is given, which allows one to recover the real direction of the growth steps. The kinetic coefficient of growth steps in aqueous and water-ethanol solutions of retgersite is estimated.     

In在Al(001)表面偏析的模拟

通过一种空位模型详细的描述了In在Al(001)表面的扩散偏析过程,利用周期性密度泛函理论方法计算了这个偏析过程中每步构型的能量和In原子扩散的能量壁垒,并对可能的偏析机理进行分析.结果表明:In原子从Al(001)表面第二层扩散偏析至表面层时,系统的能量降低了0.64 eV,最大的扩散迁移壁垒为0.34 eV;而从表面更内层向表面第二层扩散时系统能量基本保持不变,扩散需要克服的能量壁垒为0.65 eV,说明In原子在Al(001)表面只能由体内向表面扩散偏析.In在Al(001)的清洁表面具有强烈的偏析趋势,在热力学上是容易进行的. 关键词： 密度泛函理论 表面偏析 扩散 Al合金     

Surface segregation of chromium in a Fe72Cr28(110) crystal

Segregation of chromium to the surface of a Fe₇₂Cr₂₈(110) crystal has been characterized by X-ray photoelectron spectroscopy. Using XPS core level emissions with different electron mean free paths, the profile of chromium concentration from the surface to the bulk has been constructed and compared to results from Ar⁺ ion sputtering experiments.     

A measurement of surface diffusion across steps on a curved surface (Pd on W)

The surface diffusion of palladium on the curved part of a tungsten crystal is studied by field electron microscopy. The variation of the local coverage distribution is measured by a probe-hole device on the stepped surface region around (001). The measured data allow a determination of the mass transport surface diffusion coefficient D of Pd on W across atomic steps as a function of temperature, coverage and step density. D has been found (1) to be constant for a given step density and for coverages lower than about 5 × 10¹⁴ Pd adatoms/cm², (2) to increase for higher coverages, and (3) to increase with increasing step density for a given coverage. The activation energy of the process is nearly constant (about 24 kcal/mol) for all coverages up to about 6 × 10¹⁴ adatoms/cm², while the pre-exponential factor of D increases with increasing step density. Interpretation of the results gives some information on the diffusion mechanism.     

The steady state response of a damped circular plate driven at a diameter

The steady state response of a damped circular plate transversely or rotationally driven at a diameter is determined by the series-type method. With the reaction force or moment acting along a diameter of a circular plate regarded as an unknown harmonic load, the response of the plate to the load is expressed by the Green function. The force or moment distribution along the diameter is expanded into Fourier series with unknown coefficients, and the simultaneous linear equations for the coefficients are derived by the restraint condition on the diameter. The dynamic response of the plate is determined by solving the equations. The method is applied to circular plates driven by a sinusoidally varying transverse deflection or angular rotation at a diameter, and the steady state response of the plates is studied.     

Characterization of a surface state on TiN(001)

A surface state seen in normal photoemission from TiN(001), at - 2.9 eV relative to the Fermi energy, is associated with the Δ₅ band in the bulk band structure consisting of N p_x/p_y orbitals. As TiN is somewhat ionic, there is a change in the electrostatic potential at the surface and this is large enough to pull a Tamm surface state off the Δ₅ band.     

Spin-polarized Dirac-cone-like surface state with d character at W(110)

The surface of W(110) exhibits a Dirac-cone-like state with d character within a spin-orbit-induced symmetry gap. As a function of the wave vector parallel to the surface, it shows a nearly massless energy dispersion and a pronounced spin polarization, which is antisymmetric with respect to the Brillouin zone center. In addition, the observed constant energy contours are strongly anisotropic for all energies. This discovery opens new pathways to the study of surface spin-density waves arising from a strong Fermi surface nesting as well as d-electron-based topological properties.     

Mixed-valence states at a crystal surface: SmS

We present a model calculation, based on the Falicov-Kimball model for metal-insulator transitions, which shows that for a mixed-valence solid with a surface, the average valence of the atoms at the surface may be substantially different from that in the bulk. The effect, which we have calculated only for T = 0 and neglecting hybridization, is due to the different local density of itinerant states at the surface and bulk atoms. Surface states contribute to the valence difference but are not solely responsible for it.     

The beam splitting in the photonic crystal at a degenerate state

In this paper, using the plane-wave expansion and finite difference time-domain methods, the photons behavior in the photonic crystal is investigated. Theoretically, when a polarized wave is incident from the background medium to the photonic crystal, the beam propagation directions in the photonic crystal determined by two methods are approximately same. But in this paper, the results exhibit that there is an additional direction obtained by the finite difference time-domain method compared with the plane-wave expansion. Considering basic physical mechanism of the photon behavior, the present work circumvents the electromagnetic field distribution in the photonic crystal at a degenerate state, which can reasonably explain the phenomenon. Finally, it shows that a photonic crystal can be properly designed to achieve double refraction simultaneously at one frequency, which can also offer new thoughts and foundation for the novel beam splitter that applied to many optical systems.     

Oxygen induced surface segregation of Cu on the Au0.7Cu0.3(100) surface

The oxygen induced surface segregation of Cu on the Au_0.7Cu_0.3(100) surface was investigated by means of LEED and AES techniques. The dissociative adsorption of O₂ did not take place on this clean surface for a long time exposure at least up to 10⁴ L, and so the oxygen was forcibly introduced onto the surface through a pre-deposition of few a layers of Cu and its successive oxidation. The oxygen coverage was controlled by a heat treatment, which leads the system to a thermal equilibrium state. For the clean surface, the segregation of Au was clearly observed and the surface concentration of Au was estimated to be about 86%, greater than the bulk concentration of 70%. At low coverages below 0.16 ML, no remarkable oxygen induced segregation of Cu was observed. But, above 0.2 ML, the surface concentration of Cu was proportional to the oxygen coverage. The (2 × 4) LEED pattern was observed in a wide range of oxygen coverage. The maximum intensity of the (2 × 4) was observed at about 0.45 ML.     

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.     

Electron spectroscopic studies of tin surface segregation on iron single crystal surfaces

AES, ELS, LEED and XPS investigations of the surface segregation of tin dissolved in a Fe-4wt%Sn alloy were performed in ultra-high vacuum at elevated temperatures. The three low indexed surface orientations (100), (110) and (111) were studied. In all cases, no dependence of the maximum tin surface coverage on temperature was detected within the temperature range from 450 to 650°C. An order-disorder transition was observed by LEED, AES and XPS for the (100) oriented surface during tin segregation. The binding state for the segregated tin atoms abruptly changes at the order-disorder transition as determined by XPS. Similar results were obtained for the (111) surface. A deviating behaviour was observed for the (110) surface orientation, where two different ordered hexagonal surface structures were detected by LEED during tin surface enrichment. The first structure is similar to the diamond structure of pure tin, and the second one corresponds to the formation of a thin layer of the intermetallic compound FeSn on the (110) surface. The electron binding energies of the segregated tin atoms determined by XPS increase with increasing tin coverage on the (110) oriented surface. ELS studies on (100) and (111) oriented surfaces saturated with segregated tin show in comparison with literature data of pure tin a surface plasmon loss peak but no signal for the corresponding bulk loss. An energy loss signal found only for the (110) surface at Sn saturation coverage seems to be characteristic of an intermetallic FeSn surface phase.