Abstract
Within the framework of the method of the electron-density functional, a self-consistent calculation of the shift of two near-surface ionic planes in different metals has been carried out. The effect of the near-surface lattice relaxation on the surface energy of the metals and the electron work function for these metallic surfaces has been investigated. To describe the arising strong inhomogeneity of the electronic system in the near-surface region, gradient corrections for the kinetic and exchange-correlation energy have been taken into account. For calculating the effect of electron-ion interaction on the energy characteristics of the surface, the Ashcroft pseudopotential has been used.
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Original Russian Text © A.V. Matveev, 2008, published in Fizika Metallov i Metallovedenie, 2008, Vol. 105, No. 5, pp. 459–466.
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Matveev, A.V. Calculation of the lattice relaxation of metallic surfaces in terms of the density-functional method. Phys. Metals Metallogr. 105, 427–434 (2008). https://doi.org/10.1134/S0031918X08050025
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DOI: https://doi.org/10.1134/S0031918X08050025