Relaxation of Cu(100), (110) and (111) Surfaces Using Ab Initio Pseudopotentials

Abstract

The geometries of the Cu(100), Cu(110) and Cu(111) surfaces are determined using ab initio pseudopotential calculations. Use of the Hellmann–Feynman theorem to calculate forces allows the determination of the equilibrium atomic positions with a small number of trial geometries. Our calculated results show that the surface relaxation of Cu(100) and Cu(110) surfaces are inward relaxations, while that of Cu(111) surface is slightly outward relaxation. Our results show that the forces, charge transfer and the detailed electronic structure of the Cu surface will affect the relaxation of the outermost layer. The calculated results are in good agreement with the results obtained by various experiments.