Abstract
Within the density functional method, a simple method for determining the dependence of the work function of electrons and specific surface energy of the metal on the relative density of internal vacancies \({{c}_{{v}}}\) is proposed. Preserving the style of the stabilized jellium model, the preliminarily calculated volume shift of the conductivity zone bottom ε(0) ∝ \({{c}_{{v}}}\) in a specific homogeneous metal is introduced into a one-dimensional functional as the zero-point energy. Using the quantity \({{c}_{{v}}}\) as a small parameter, linear corrections to the abovementioned quantities are found. The expansion coefficients are expressed in terms of characteristics of a defectless metal. Calculations for Na and Al are carried out by the Kohn–Sham method. Temperature dependences of Al characteristics have been constructed in the thermodynamic limit.
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Translated by A. Nikol’skii
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Pogosov, V.V. More on the Effect of Vacancies on Metal Characteristics. Work Function and Surface Energy. Phys. Solid State 61, 84–89 (2019). https://doi.org/10.1134/S1063783419020197
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DOI: https://doi.org/10.1134/S1063783419020197