Electronic structure ofCu60Zr40glass

The ${\mathrm{Cu}}_{60}$ ${\mathrm{Zr}}_{40}$ glass is simulated by a 39-atom cluster (${\mathrm{Cu}}_{23}$ ${\mathrm{Zr}}_{16}$) with periodic boundary conditions. The orthogonalized linear combination of atomic orbitals method is used to calculate the electronic structure of the glass after it is relaxed with Lennard-Jones potentials. A structural model that gives the pair distribution function and the electron density of states in good agreement with the experimental x-ray and photoemission data is obtained. The model suggests a slight chemical short-range order in the glass.