Journal ArticleDOI
Bonding of surface states on W(001): All-electron local-density-functional studies
TLDR
In this paper, a self-consistent all-electron full-potential linearized-augmented-plane-wave method local density functional calculations are presented for W(001) films consisting of 1, 3, 5, 7, 9, and 8 layers.Abstract:
Results of self-consistent all-electron full-potential linearized-augmented-plane-wave method local-density-functional calculations are presented for W(001) films consisting of 1, 3, 5, 7, 9, and 8 layers. The theoretical value of the work function for films with five and more layers is found to be within 0.05 eV of the experimental value of 4.63 eV. It is demonstrated that a film of seven layers is sufficiently thick to describe surface states and surface resonance states. An analysis of the dispersion and the change of bonding for the surface (resonance) states of Sigma-bar symmetry suggests that the discrepancies between experimental and theoretical surface energy band structures concerning surface states and surface-resonance states near the M-bar symmetry point are due to displacements of the surface atoms in the high-temperature phase of the W(001) system.read more
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Journal ArticleDOI
Effective work functions for ionic and electronic emissions from mono- and polycrystalline surfaces
TL;DR: In this article, the effective work functions (ϕ+, ϕe and ϕ−) for positive ion, electronic, and negative-ionic emissions from mono- and polycrystalline surfaces are surveyed comprehensively and also investigated critically for the main purposes of evaluating the most probable values of ϕ+ ϕ e andϕ− for a variety of surface species.
Journal ArticleDOI
Reconstructions and relaxations on metal surfaces
TL;DR: In this paper, a review of the electronic origins of these atomic displacements, and the physical effects which they lead to, is presented. Butler et al. showed that the top layer of atoms usually relaxes inwards, and several metal surfaces reconstruct, particularly W and Mo (001), and Ir, Pt and Au (001) and (110).
Book ChapterDOI
The State of Surface Structural Chemistry Theory, Experiment and Results
TL;DR: In this article, various experimental methods of surface structure determination are discussed, including low energy electron diffraction (LEED) and low energy beamforming (LEF) techniques. But the theoretical issue that arises when experimental data are analyzed to obtain surface chemical bond distances and angles, in particular, the problem of electron propagation in solids, and the progress that is made in answering these questions are discussed.
Journal ArticleDOI
Charge-density waves on metal surfaces
TL;DR: In this paper, the Peierls-type charge-density-wave (CDW) transition on metal surfaces is reviewed based on the theoretical and experimental works on such transitions in bulk quasi-low-dimensional materials, two prototypical examples are presented.
Book ChapterDOI
Theory of Surface Electronic Structure
TL;DR: The full-potential linearized augmented plane wave (FLAPW) method as mentioned in this paper is a unified method for calculating surfaces, which can easily treat not only simple metals and semiconductors but also transition-metal surfaces.