All-electron local density functional study of metallic monolayers. III. Transition metals Sc to Cu

Abstract

For pt.II see ibid., vol.14, p.681 (1984). All-electron local density functional theory and the full-potential linearised augmented plane-wave method for thin films are used to calculate the electronic structures and cohesive energies of hexagonal close-packed paramagnetic monolayers of the 3d transition metals Sc to Cu. The energy band structures and densities of states show an increasing narrowing of the d band and a dehybridisation between the p- and d-like states. The density of states of Sc is found to be remarkably high at the Fermi energy. The work functions of the monolayers increase from Sc to Ni and drop for Cu, thus showing the same trend as the experimental work functions of clean metal surfaces other than Mn. The cohesive energies of the monolayers exhibit the same systematic trend as do those of the bulk metals, i.e. small values are found in the middle of the 3d series due to large spin-polarisation effects in the free atoms.