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The structural and electronic properties of hydrogen in yttrium are studied using the pseudopotential method within the local-density-functional approximation (LDA). Different concentration regions are considered for the alpha and beta phases. The binding energies associated with different interstitial sites are evaluated as well as the diffusion energy barrier and local vibrational modes. It is found that the occupation of the tetrahedral site is energetically more favorable than that of the octahedral site in the alpha phase. The calculated vibrational frequency is in excellent agreement with the value observed in neutron scattering experiments. Possibility of pairing is also examined from the consideration of energetics.

Field evaporation of silicon as positive and negative ions in the field ion microscope and scanning tunneling microscope configurations is investigated with the charge-exchange model using atomic potentials from an empirical potential due to Tersoff [Phys. Rev. B 37, 6991 (1988)] and an environment dependent potential developed by Bolding and Andersen [Phys. Rev. B 41, 10568 (1990)]. For the geometry of the field ion microscope, Si+ should be the observable ion species. In the close-spaced electrode geometry of the scanning tunneling microscope, Si2- should be the favored ion species since it requires the lowest evaporation field.

We present a method to calculate the full phonon spectrum using the local-density approximation and Hellmann-Feynman forces. By a limited number of supercell calculations of the planar force constants, the interatomic force constant matrices are determined. One can then construct the dynamical matrix for any arbitrary wave vector in the Brillouin zone. We describe in detail the procedure for elements in the diamond structure and derive the phonon dispersion curves for Si. The anharmonic effects can also be studied by the present method.

We present a method for spatially resolved imaging of energy-dependent photoelectron diffraction. Energy-dependent photoelectron-diffraction spectra are individually Fourier transformed to three-dimensional vector space. The complex transformed amplitudes are summed over a span of phi angles or over a span of polar angles. The images are, respectively, well resolved in the radial and azimuthal directions, or in the radial and polar directions. The intersections of these real-space maps fix the atomic coordinates. We show how the intensity loci from single and multiple scattering paths are separately resolved and how most multiple scattering contributions are eliminated. By varying the collection angles, atoms in different regions relative to the emitter, e.g., surface or bulk atoms, are imaged. One can also use the photon's A vector to enhance the near-pi backscattering geometry. We compare this method with another direct method: extended x-ray-absorption fine structure.

A multiple-energy phase-summing method is applied to diffuse low-energy electron diffraction intensity spectra to obtain three-dimensional images of surface atoms. In this demonstration, calculated DLEED intensity spectra from a multiple scattering method are directly inverted to produce high-fidelity 3D images of near-neighbor atoms measured from an adatom. No prior knowledge of adsorption site, bond length, bond angle, or type of atom is needed. The images are essentially free from artifacts and have a spatial resolution of approximately 1 angstrom when viewed along any cut-plane. These results demonstrate that holographic DLEED has the potential of being an accurate and direct structural tool for low-density disordered adsorption systems.

Total and single-differential cross sections for electron-impact ionization are calculated in a relativistic formulation for ions in the hydrogen isoelectronic sequence: HI, He II, C VI, Ne X, Fe XXVI, and Ag XLVII. Transition amplitudes are evaluated in the two-potential distorted-wave approximation. Sets of different asymptotic charges are used to study the mutual screening of the primary and secondary electrons. Relativistic effects are investigated by taking the nonrelativistic limit and are found to increase the cross sections. Thomson’s scaling law along the isoelectronic sequence is also studied.

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The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a "soft" pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30-40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4p orbital included as a valence state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.

We have calculated the multiple-scattering x-ray photoemission spectroscopy angular profiles of hcp Co(0001). Layer-by-layer emission contributions are presented, and the focusing directions are identified. Angular transformation of the pattern is performed to obtain real-space images of the nearest-neighbor atoms above the emitters.

We have performed tight-binding calculations on a model of an amorphous silicon sample generated previously by a molecular-dynamics simulation employing the Stillinger-Weber potential. The sample consists of 588 atoms and contains a high density of floating-bond defects. Two tight-binding calculations are presented, one using the widely accepted Chadi parameters, which include only nearest-neighbor interactions, and the other using the parameters recently proposed by Allen, Broughton, and McMahan (ABM) [Phys. Rev. B 34, 859 (1986)] for a nonorthogonal basis set. Comparison of the densities of states shows similar behavior in the valence band, but the electron density near a defect is less localized with the ABM parameters. It is also found that the projected density of states on the fivefold-coordinated atoms is very close to that on the fourfold-coordinated atoms, while the projected density of states on the threefold-coordinated atoms is distinctly different and has more states in the gap.

We invert high-energy (E greater-than-or-equal-to 400 eV) photoelectron and Auger-electron interference patterns to construct 3D images of surface and interface atoms. A new scheme is introduced to correct the phase shift of the image. Image reconstruction is demonstrated for Si(111) square-root 3 x square-root 3-B, a system in which multiple-scattering effects are small and all source waves are equivalent. Using diffraction results from multiple-scattering slab calculations, we achieve a spatial resolution of 1.0-1.3 angstrom, thus qualifying the technique as a direct structural tool.

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