Calculation of electronic properties of amorphous alloys

TL;DR

This paper applies a real-space multiple scattering method optimized for parallel computing to calculate electronic properties of amorphous alloys, providing detailed density of states for specific alloy compositions.

Contribution

It adapts and applies the LSMS method with self-consistent potentials to amorphous alloys, improving upon previous average-site potential calculations.

Findings

Calculated densities of states for Ni80P20 and Ni40Pd40P20 alloys.

Demonstrated the method's suitability for large amorphous systems.

Optimized algorithm for parallel supercomputers.

Abstract

We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. 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. We have adapted the code to the calculation of the electronic properties of amorphous alloys. In these calculations we determine the potentials in the atomic sphere approximation self consistently at each site, unlike previous calculations[2] where we determined the potentials self consistently at an average site. With these self-consistent potentials, we then calculate electronic properties of various amorphous alloy systems. We present calculated total electronic densities of states for amorphous Ni$_{80}$P$_{20}$ and Ni$_{40}$Pd$_{40}$P$_{20}$ with 300 atoms in a supercell.