Calculation of electronic properties of amorphous alloys

Abstract

The application of the locally-self-consistent-multiple-scattering (LSMS) method to amorphous alloys is described. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024 nodes and 2 compute processors per node. The electron density at each site is determined by solving the multiple scattering equation for atoms within a specified distance of the atom under consideration. Because this method is carried out in real space, it is ideal for treating amorphous alloys. The code was adapted to the calculation of the electronic properties of amorphous alloys. In these calculations, the potentials in the atomic sphere approximation were determined self-consistently at each site, unlike previous calculations where the potentials were determined self-consistently at an average site. With these self-consistent potentials, the electronic properties of various amorphous alloy systems were then calculated. The calculated total electronic densities of states are presented for amorphous Ni 80P 20 and Ni 40Pd 40P 20 with 300 atoms in a supercell.