CALCULATION OF ELECTRONIC-PROPERTIES OF AMORPHOUS-ALLOYS

The application of the locally-self-consistent-multiple-scatter (LSMS) method to amorphous alloys is described. The LSMS algorithm is optimi zed for the Intel XP/S-150, a multiple-instruction-multiple-data paral lel computer with 1024 nodes and 2 compute processors per node. The el ectron density at each site is determined by solving the multiple scat tering equation for atoms within a specified distance of the atom unde r consideration. Because this method is carried out in real space, it is ideal for treating amorphous alloys. The code was adapted to the ca lculation of the electronic properties of amorphous alloys. In these c alculations, the potentials in the atomic sphere approximation were de termined self-consistently at each site, unlike previous calculations where the potentials were determined self-consistently at an average s ite. With these self-consistent potentials, the electronic properties of various amorphous alloy systems were then calculated. The calculate d total electronic densities of states are presented for amorphous Ni8 0P20 and Ni40Pd40P20 with 300 atoms in a supercell.