Structural and electronic properties of crystalline and glassy calcium-zinc compounds. II. Electronic density of states

Abstract

For pt.I, see ibid., vol.1, p.8277 (1989). The authors report self-consistent calculations of the electronic structure of crystalline and amorphous Ca-Zn alloys using a linearised muffin-tin orbital supercell method. Strong similarities between the electronic densities of state of the metallic glasses and the corresponding crystalline compounds are found. This supports previous conclusions from molecular dynamics studies of the atomic structure that the local order in the metallic glasses is similar to that in the trigonal prismatic inter-metallic compounds. In the Ca-rich phases the s,p conduction band splits into a fully occupied Zn 4s band and a valence band that is of pure 4p character on the Zn sites and of a strongly s,p,d-hybridised character on the Ca sites. The consequences of this result for the chemical bonding and the electronic properties are discussed.