Theory of metallic glasses. I. Electronic structures

The electronic structures of three different metallic glasses, a-Ni, a-${\mathrm{Mg}}_{1\mathrm{-}\mathit{x}}$ ${\mathrm{Zn}}_{\mathit{x}}$, and a-${\mathrm{Cu}}_{1\mathrm{-}\mathit{x}}$ ${\mathrm{Zr}}_{\mathit{x}}$, are studied by means of the first-principles orthogonalized linear combinations of atomic orbitals (OLCAO) method. Large structural models containing 200 atoms each in a cubic cell with periodic boundary conditions are constructed using the Monte Carlo relaxation method and utilized in the calculation. Results on the density of states (DOS), partial DOS, localization index, effective atomic charges, etc., are presented and discussed. It is emphasized that local short-range order and intermediate-range order, as well as the orbital nature of the constituent atoms, are all important in determining the electronic structures of metallic glasses. Further calculations on metallic glasses with the OLCAO method and other applications of the present results are also discussed.