A self-consistent TB-LMTO-augmented space recursion method for disordered binary alloys

摘要

We developed a complete self-consistent TB-LMTO-Augmented space recursion (ASR) method for calculating configurational average properties of substitutionally disordered binary alloys. We applied our method to fcc based Cu-Ni, Ag-Pd for different concentrations of constituent elements and body-centered cubic based ferromagnetic Fe-V (50-50) alloy. For this systems we investigated the convergence of total energy and l-dependent potential parameters, charges, magnetic moment, energy moments of density of states with the number of iterations. Our results show good agreement with the existing calculations and also with the experimental results where it is available. The Madelung energy correction due to the charge transfer has also been included by the method developed by Ruban et al.