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Modeling of the surface segregation taking into account the dielectric properties of the medium: Alkaline metals and alloys

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Abstract

The surface segregation of alkaline metal atoms in binary alloys with various orientations of the near-surface faces is modeled by the density functional method (DFT). The influence of the dielectric properties of the contact medium on the surface and energy characteristics of the alloys with different concentrations is studied. The self-consistent calculation of the shift of the near-surface ionic planes, surface energy, and work function of electrons from the surface is performed. Gradient corrections for the kinetic and exchange correlation energies are taken into account to describe the arising strong inhomogeneity of the electronic system in the near-surface region. The modeling results are compared to the experimental data.

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Authors and Affiliations

  1. Dostoevsky State University, pr. Mira 55A, Omsk, 644077, Russia

    A. V. Matveev

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  1. A. V. Matveev
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Matveev, A.V. Modeling of the surface segregation taking into account the dielectric properties of the medium: Alkaline metals and alloys. J. Surf. Investig. 8, 1320–1330 (2014). https://doi.org/10.1134/S1027451014040399

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  • DOI: https://doi.org/10.1134/S1027451014040399

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