Electronic structure of ordered and disordered CuxPd1-x alloys via the linear-muffin-tin-orbitals method.

Abstract

We present the electronic density of states (DOS) in ordered and disordered ${\mathrm{Cu}}_{50}$${\mathrm{Pd}}_{50}$ and ${\mathrm{Cu}}_{75}$${\mathrm{Pd}}_{25}$ alloys calculated by using the linear-muffin-tin-orbitals (LMTO) method. For ordered alloys the results are obtained via a self-consistent standard LMTO method. We then show how the LMTO potential parameters for pure Cu and pure Pd (in the fcc phases) can be appropriately transferred to the ordered-alloy calculation to produce results that are in excellent agreement with the self-consistent calculation. For disordered alloys we present the electronic DOS calculated via LMTO-recursion and LMTO-CPA (coherent-potential-approximation) methods, and study the effect of the relaxation of the lattice, i.e., the deviation from the ideal lattice structure, due to different sizes of the Cu and the Pd atoms, on the electronic structure of these alloys. We also discuss how the above scheme of transferring parameters from the pure components to the alloy can be used in the calculation for the disordered phase to obtain nearly-self-consistent results.