An augmented space approach to the study of phonons in disordered alloys : comparison between the itinerant coherent-potential approximation and the augmented space recursion

Abstract

A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice dynamics in disordered binary alloys. The two formalisms are the Augmented space recursion (ASR) and the Itinerant coherent potential approximation (ICPA). The two different theories (DFPT-ASR and DFPT-ICPA) systematically provides a hierarchy of improvements upon the earlier single site based theories (like CPA etc.) and includes non-local correlations in the disorder configurations. The formalisms explicitly take into account fluctuations in masses, force constants and scattering lengths. The combination of DFPT with these formulation helps in understanding the actual interplay of force constants in alloys. We illustrate the methods by applying to a fcc Fe$_{50}$Pd$_{50}$ alloy.