[en] The electronic energy loss for low velocity protons channeled in the <100> direction single crystal Au is calculated. The spatial distribution of valence electronic density in Au is calculated using Tight Binding Linear Muffin Tin Method. The proton trajectories are determined by numerical integration of the classical motion equation, and the energy loss is evaluated using the calculated valence electronic density in the friction term. The results allow to describe qualitatively the non linear behavior of energy loss with ion velocity observed experimentally. (author)

[en] Some new developments in multiple-scattering theory are described in connection with the problem of band theory. Functions that are the logical extension of incoming and outgoing waves are defined for points within the sphere that bounds the range of an atomic scattering potential. Taking these functions into account, a multiple-scattering equation for band theory with general non-muffin-tin potentials is derived. This equation contains terms that were not included in earlier formulations of this problem. A new set of formulas for calculating the scattering from an atomic potential is introduced. It is shown that, among other things, these formulas can be used to derive simplified and linearized band-theory equations entirely within the multiple-scattering framework. Both algebraically and numerically, it is shown that these linearized equations work well. In particular, for the special case of a muffin-tin potential, they will give exactly the same results as a fully converged Korringa-Kohn-Rostoker calculation at any chosen energy. Linearized band-theory equations derived earlier by combining the variational and multiple-scattering approaches are obtained by manipulating the equations from this study

[en] It is shown that the full scattering matrix associated with an assembly of nonoverlapping potentials of arbitrary convex shape has precisely the same form as the corresponding expression for potentials confined inside nonoverlapping spheres. A specific implication of this result is that the electronic structure of periodic solids can be obtained from the solutions of a secular equation formally identical to that of the Korringa-Kohn-Rostoker method for periodic muffin-tin potentials

No abstract available

[en] The adsorption of one monolayer S atoms on ideal Si(100) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of adsorption systems of S atoms on different sites are calculated. It is found that the adsorbed S atoms are more favorable on B₁ site (bridge site) with a distance 0.131 nm above the Si surface. The S, Si mixed layer might exist at S/Si(100) interface. The layer projected density of states are calculated and compared with that of the clean surface. The charge transfers are also investigated.

[en] The electron band structure of Tb metal has been reexamined by means of angle-resolved photoemission experiments on Tb(0001) samples free of Fe impurities in the surface region. Comparison of the present data with those collected from an Fe-contaminated sample shows that the presence of Fe in the surface region caused a shift of the top portion of the 6s-5d_3z²-1-type Δ₁ band toward larger binding energies by approximately 1 eV. The energy position of the top of the Δ₁ band ( Γ₄^-) is -2.6 eV. The agreement with the result of the relativistic linear-muffin-tin-orbital calculation reported earlier (E_Γ4^-=-2.3 eV) is markedly improved

[en] Published in summary form only

[en] In this paper values of the extremal caliper dimensions of the Fermi surface of indium as determined from the r.f. size effect are presented. Four of these caliper dimensions are used in a KKRZ scheme to calculate the Fermi surface. The calculated Fermi surface dimensions are in agreement with the experimental results within the experimental error of 1%. (author)

[en] The methods introduced in a previous paper under the name of ''traveling-cluster approximation'' (TCA) are applied, in a multiple-scattering approach, to the case of a random muffin-tin substitutional alloy. This permits the iterative part of a self-consistent calculation to be carried out entirely in terms of on-the-energy-shell scattering amplitudes. Off-shell components of the mean resolvent, needed for the calculation of spectral functions, are obtained by standard methods involving single-site scattering wave functions. The single-site TCA is just the usual coherent-potential approximation, expressed in a form particularly suited for iteration. A fixed-point theorem is proved for the general t-matrix TCA, ensuring convergence upon iteration to a unique self-consistent solution with the physically essential Herglotz properties

[en] The self-consistent approximation of Kaplan, Leath, Gray, and Diehl is applied to models for substitutional random alloys with muffin-tin potentials. The particular advantage of this approximation is that, in addition to including cluster scattering, the muffin-tin potentials in the alloy can depend on the occupation of the surrounding sites (i.e., environmental disorder is included)