Surface structure determination by quasidynamical LEED intensity evaluation

The quasidynamical method for LEED intensity calculations is applied to Ir(100)1 × 1 over a broad energy range, 100–500 eV. The comparison with experiment and full dynamical calculations shows that peak positions and peak widths are well reproduced, but relative peak heights and therefore also shapes of peak groups can be considerably modified. This behaviour is discussed and explained in terms of the forward and backward diffraction properties of single layers. Finally, a structure determination is tried using the Pendry r-factor for the quantitative comparison of the experimental and quasidynamical data. The resulting value for the surface relaxation agrees with that determined from the full dynamical evaluation within the usual error of structure determination by LEED.     

In situ study of the metal–insulator transition in VO2 by EELS and ab initio calculations

Changes in the dielectric properties during the thermochromic transition of commercial VO₂ powders were determined in situ, by analyzing the low-loss region of the electron energy-loss spectroscopy (EELS) spectra in a transmission electron microscope at room temperature (insulator phase) and 100 °C (metallic phase). A comparison of experimental EELS spectra and ab initio density-functional theory calculations (WIEN2k code) within the generalized gradient approximation (GGA) is presented. A characteristic peak around 5.6 eV appears in the energy-loss function in metallic phase, which is absent in insulator phase. The origin of the characteristic peak is analyzed by means of energy-band structure calculations.     

Further dynamical and experimental LEED results for a clean W<“001”-(1 × 1) surface structure determination

Full dynamical layer-doubling calculations have been made for comparison with precision LEED spectra for the clean W “001”-(l × 1) surface at approximately 470 K. Using 45 beams and 10 phase shifts, multi-layer spacing calculated spectra are critically compared with 12 experimental curves involving 5 different beams and 5 incidence angles. Both visual judgements and a semi-quantitative peak deviation/penalty evaluation yield the same result. A surface-bulk layer spacing of 1.51 ± 0.05 Å is concluded, a 4.4% contraction, in contrast to the most recent other determination of 1.40 ± 0.03 Å. This analysis re-emphasizes the need for a reliable and objective criterion for comparing observed and calculated LEED spectra, and corrects a potentially important input to the analysis of more complex systems. For example, at low temperatures (<370 K) the W “001” clean surface rearranges to a c(2 × 2) structure.     

The geometrical and vibrational properties of the Rh(111) surface

Low-energy electron diffraction (LEED) data have been used to characterize the clean Rh(111) surface. The surface geometry, the degree of surface relaxation, and the Debye temperature have been determined. In the Debye temperature measurement, specular LEED beam intensities were monitored as a function of temperature over a range of electron energies from approximately 30 to 1000 eV. It was found that the bulk Debye temperature is 380 ± 23 K, and the normal component of the Debye temperature at the lowest electron energy used is 197 ± 12 K. The Rh(111) surface relaxation has been determined both by a convolution-transform analysis and by dynamical calculations. Within experimental error, neither expansion nor contraction of the topmost layer has been detected. The results of the convolution-transform analysis of specular beams at two angles of incidence and of a nonspecular beam at normal incidence suggest an expansion of the topmost layer of 3 ± 5% of the bulk layer spacing. In agreement with this, comparisons between the results of the dynamical calculation and experimental data for five nonspecular beams at normal incidence suggest that the surface layer relaxes by 0 ± 5%. In addition, the dynamical calculations indicate that the topmost layer maintains an fcc structure.     

Non compact single-layers of dielectric spheres electromagnetc behaviour

Single layer of dielectric spheres is a recognized model for the basic understanding of some aspects of photonic crystals. Here we present a systematic study of the effect of compacting in the electromagnetic transmission of dielectric spheres monolayers. Experiments were performed in the microwave domain (from 10 GHz to 30 GHz) with glass spheres of high dielectric permittivity ε = 7. Time Domain Finite Integration (TDFI) calculations were also accomplished. Experimental data and TDFI calculations agreement provides a double check on the lack of experimental artefacts and the correctness of simulation settings. Following the evolution of the lower frequency spectral peak with layer compacting ratio, we established three different electromagnetic regimes. For the higher and lower compacting ratio regimes, the peak frequency matches isolated sphere pure resonances, while for intermediate values of compacting, some transition between these two modes takes place. Extending the study to the complete frequency range, we find that sphere single layers transmission spectra become closer to isolated sphere scattering calculations as the compacting ratio is decreased. However as the agreement remains imperfect even for our lowest compacting measurable layer, we conclude that some structure contribution cannot be neglected even for low compact layers.     

Equations of state and phase diagrams of hydrogen isotopes

A new form of the semiempirical equation of state proposed for the liquid phase of hydrogen isotopes is based on the assumption that its structure is formed by cells some of which contain hydrogen molecules and others contain hydrogen atoms. The values of parameters in the equations of state of the solid (molecular and atomic) phases as well as of the liquid phase of hydrogen isotopes (protium and deuterium) are determined. Phase diagrams, shock adiabats, isentropes, isotherms, and the electrical conductivity of compressed hydrogen are calculated. Comparison of the results of calculations with available experimental data in a wide pressure range demonstrates satisfactory coincidence.     

Effect of phase rotation upon the reflection of light by a polished glass surface

The discovered effect of phase rotation upon the reflection of light by a polished glass surface is associated with a layer of microcracks adjoining the surface. The experimental results presented in the form of a scattering matrix and calculations based on the adopted model are in good agreement. It is shown that the size and nature of this effect depend on the structure and properties of the damaged layer of glass.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 84–90, June, 1979.     

The superstructures of the clean Pt(100) and Ir(100) surfaces

The clean and reconstructed surfaces of Pt(100) and Ir(100) were investigated by low energy electron diffraction (LEED). It is shown that two superstructures can be observed in the case of platinum. The structure Pt(100)-hex, which is commonly called Pt(100)-(5 × 20), transforms to Pt(100)-hex-R0.7° above 1100 K. It is shown that this stable phase differs from the first one by a slight rotation of the hexagonal surface layer by 0.7°. For Ir(100) only the well known (1 × 5) superstructure is observed without any rotation of the outer layer. The rotation angle of 0.7° for platinum and the stability of the unrelated structure for iridium can be interpreted by simple calculations of the coordination of surface atoms with those of the second layer. The method assumes that the surface layer is of ideal hexagonal structure in the case of platinum and nearly hexagonal in the case of iridium. The results are in good agreement with the experiment.     

Magnetoresistivity of metals II. Application to point defects in copper

The general theory given previously is applied to copper single crystals containing various kinds of point defects. The matrix elements of the scattering potential with Wannier functions, which determine the transition probability, are chosen such as to satisfy the charge neutrality condition (Friedel's sum rule) and to give a prescribed electrical resistivity in zero magnetic field. Numerical calculations are carried out for the Fermi surface due toShoenberg andRoaf. The computed Kohler and rotation diagrams for magnetoresistivity, transverse-even effect, and Hall effect at low temperatures are in satisfactory agreement with measurements. The influence of different anisotropic scattering mechanisms and of the anisotropic Fermi surface is discussed in terms of the Kohler diagrams and rotation diagrams.     

Multiple scattering and neutralization aspects of low energy noble gas ions incident on a Cu (110) crystal

Experiments have been done with 1 keV Ne⁺ ions bombarding a Cu (110) single crystal in a (111) plane. From the measured energy spectra of the scattered ions the minimum and maximum scattering angles for multiple scattering on the surface are determined. These minimum and maximum scattering angles were also calculated using a computer model. The parameters for an interatomic potential function between ion and metal atom are determined by comparison of the experimental and calculated scattering angles. A neutralization model for an energetic ion at an atomic surface is given. The reliability of this model is tested by comparison of the results of computer calculations and the measured peak intensity distributions as a function of the scattering angle.     

Atomic structure of the scandium (0001) surface

The atomic structure of the scandium (0001) surface has been determined through a lowenergy-electron-diffraction analysis. Intensity profiles calculated on the basis of different structural models corresponding to different terminations of the bulk structure were compared to the experimental data. The comparison showed that the surface of scandium terminated in hep stacking and that the outermost layer spacing is 2.59 ± 0.02 Å corresponding to a ～2% contraction with respect to the bulk spacing (2.64 Å).     

Determination of the inelastic mean free path of electrons in GaAs and InP after surface cleaning by ion bombardment using elastic peak electron spectroscopy

The inelastic mean free path (IMFP) of electrons is an important material parameter needed for quantitative AES, EELS and non-destructive depth profiling. The distinction between the terms for IMFP and the attenuation length (AL) has been established by ASTM standards. A practical experimental method for determining values of the IMFP is elastic peak electron spectroscopy (EPES). In this method, experimentally determined ratios of elastically backscattered electrons from test surfaces and from a Ni reference standard are compared with the values evaluated theoretically.The present paper reports systematic measurements of the IMFP by EPES for GaAs and InP. They are carried out in two laboratories using two different electron spectrometers: a CMA in Budapest and DCMA in Warsaw. Prior to measurements, the samples were amorphized by high-energy Ar⁺ ions (100–400 keV), and the surface composition was determined by quantitative XPS. Argon cleaning produces enrichment of samples in the surface layer in Ga (80%) and In (70%), respectively. The experiments refer to a such modified sample surface that was considered in Monte Carlo calculations. The experimental data were analyzed using calibration curves from Monte Carlo calculations which account for multiple elastic scattering events. This approach has been used previously for elemental solids and is now extended to amorphized binary compounds. The experimental values of IMFP obtained in both laboratories exhibited a reasonable agreement with the available literature data in the 0.1–3.0 keV energy range. With respect to the information depth of EPES, the experimental results refer to the bulk composition within a reasonable extent.     

Electrostriction at the LaAlO3/SrTiO3 interface

We present a direct comparison between experimental data and ab initio calculations for the electrostrictive effect in the polar LaAlO(3) layer grown on SrTiO(3) substrates. From the structural data, a complete screening of the LaAlO(3) dipole field is observed for film thicknesses between 6 and 20 uc. For thinner films, an expansion of the c axis of 2% matching the theoretical predictions for an electrostrictive effect is observed experimentally.     

Crystalline structure of the Au(1 1 1) surface revealed by stereographic intensity DEPES maps

The intensity of elastically backscattered electrons at the primary electron beam energy 1.9 keV was used to obtain a stereographic map of Au(1 1 1) by means of the directional elastic peak electron spectroscopy (DEPES). An experimental result is compared with the theoretical data obtained by using multiple scattering calculations (MS) performed for both not-reconstructed and model-reconstructed clusters. The lateral lattice misfit of the first layer leads to quantitative changes of theoretical intensities showing a sensitivity of DEPES to the short atomic chain axial order. This comparison proves that a main contribution of the experimental contrast originates from a higher background level. Moreover an anisotropy of the inelastic mean free path is discussed in the paper.     

Electronic band structure and Fermi surface of CaB6 studied by angle-resolved photoemission spectroscopy

We report high-resolution angle-resolved photoemission spectroscopy (ARPES) on CaB6. The band structure determined by ARPES shows a 1 eV energy gap at the X point between the valence and the conduction bands. We found a small electron pocket at the X point, whose carrier number is estimated to be (4-5) x 10(19) cm(-3), in good agreement with the Hall resistivity measurement with the same crystal. The experimental results are discussed in comparison with band structure calculations and theoretical models for the high-temperature ferromagnetism.     

Structure of Cu(100) from low energy electron diffraction: II. Nonspecular beam

A large number of nonspecular LEED intensity profiles from the clean (100) surface of copper have been measured. The geometrical structures resulting from application of data averaging methods to both experimental and theoretical intensity profiles are presented and compared with earlier work. The present results indicate that the upper layer spacing of the Cu (100) surface is within 1% of the bulk layer spacing, but that the surface registry vector of the layer is 8% larger in magnitude than the bulk registry vector. The results obtained from grand-averaged model calculations indicate that averaging does not give accurate results for surface layer registries. In general, it seems that the data-averaging technique is much more useful for determination of surface layer spacing (which is most sensitive to the momentum spacing between kinematic peaks) than for finding surface registry (which is most dependent upon absolute peak positions).     

Spectra of optical functions and transitions in diamond

Spectra of a complete set of optical functions are obtained for three different diamond samples in the region from 0 to 32 eV. The calculations were performed by the Kramers-Kronig method using experimental reflection spectra. Special features and differences of the spectra of optical functions of the three samples are analyzed. Based on the method of joined Argand diagrams, the spectra of the dielectric constant are decomposed into elementary components for the first time, and their energies and oscillator strengths are determined. The component structure is in good agreement with the theoretical spectrum of the dielectric constant and the expected spectrum of the interband transitions.     

Nanomechanical properties and phase transitions in a double-walled (5,5)@(10,10) carbon nanotube: ab initio calculations

The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the density functional method. The results of these calculations are the basis for estimating the following physical quantities: ultimate shear strengths and diffusion coefficients for relative sliding along the axis and rotation of the walls, as well as frequencies of relative rotational and translational oscillations of the walls. The commensurability-incommensurability phase transition is analyzed. The length of the incommensurability defect is estimated on the basis of ab initio calculations. It is proposed that a double-walled carbon nanotube be used as a plain bearing. The possibility of experimental verification of the results is discussed.     

Structural properties and 4f → 5d absorptions in Ce-doped LuAlO?: a first-principles study

The structural properties and the 4f → 5d absorptions of Ce-doped LuAlO(3) have been studied using the density functional theory-based generalized gradient approximation PBE + U (PBE: Perdew, Burke and Ernzerhof) and wavefunction-based embedded cluster calculations, respectively. The PBE or PBE + U calculations reveal that the substitution of Ce for Lu induces a strongly anisotropic distortion of the local atomic structure around the dopant site, which is largely insensitive to the value of U for the Ce 4f states. The calculated electronic structures depend explicitly on the value of U, and a value of U ≈ 6 eV is determined by comparison with experimental x-ray photoelectron data for CeAlO(3). On the basis of the PBE-optimized structure, CASSCF/CASPT2 (complete-active-space self-consistent-field/second-order perturbation theory) embedded cluster calculations for the Ce(3+) 4f → 5d transitions yield energy and intensity patterns in fairly good agreement with those estimated from the experimental absorption spectrum. A Mulliken spin population analysis for the 5d(1) states shows that the origins of the states are significantly different from being caused by the cubic crystal field, confirming an earlier conclusion as regards the origin of the 5d(1) states based on semiempirical molecular orbital calculations. The importance of spin-orbit effects on the energies and wavefunctions of the Ce 5d(1) states is highlighted.     

Electric subbands in Si/SiGe strained layer superlattices

The subband structure for electrons in Si/SiGe strained layer superlattices along the (100) direction is calculated self-consistently including many-body effects in the local density approximation. The strain induced splitting of the six-fold degenerate conduction band results in different potential wells for different valleys. The charge distribution between the layers and valleys is calculated versus carrier concentration and conduction band offset for different strains. An estimate for the band offsets is obtained by comparison of experimental results with the calculations.