Calculation of energy characteristics of the metal surface taking into account the lattice relaxation effects

Within the framework of the electron-density functional theory method, 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 metals and on the electron work function from these metallic surfaces has been investigated. To describe the arising strong inhomogeneity of the electronic system in the near-surface region, gradient corrections have been taken into account for the kinetic and exchange-correlation energy. To calculate the effect of electron-ion interaction on the energy characteristics of the surface, the Heine-Abarenkov pseudopotential has been used.