К вопросу о влиянии вакансий на характеристики металла. Работа выхода и поверхностная энергия

Abstract

AbstractWithin 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.