STRUCTURAL AND ELECTRONIC-PROPERTIES OF Y-BASED METALLIC GLASSES

Calculations of the atomic structure and the electronic spectrum of Y-based transition-metal glasses are presented. Our investigations are based on a hybridized nearly-free-electron tight-binding-bond approach to the interatomic forces, a molecular-dynamics modelling of the atomic structure, and linear-muffin-tin-orbital supercell calculations of the electronic density of states and of the photoemission intensities. Our results explain the physical origin of the strong chemical and topological short-range-order effects observed in these materials and their relation to the d-band shifts observed in the photoelectron spectra.