Structural and electronic properties of CaZn glasses

Abstract

We present an ab-initio study of the structural and electronic properties of the CaZn glasses based on pseudopotential-derived interatomic forces, molecular-dynamics simulations of the atomic structure, and linearized-muffin-tin-orbital supercell-calculations of the electronic density of states. We find that the structure of the liquid and amorphous Ca-rich alloys is characterized by a short-range trigonal-prismatic order. In the static structure factor this is reflected in a broad pre-peak which has its origin not in the concentration-fluctuation structure factor, but in the ZnZn partial structure factor. The similarity between the crystalline compounds and the glasses is also reflected in the electronic DOS.