A self-consistent TB-LMTO-augmented space recursion method for disordered binary alloys
Ramakrishna Mission Vivekananda Centenary College, Rahara, West Bengal, India
2 S.N. Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake, Kolkata 700098, India
Corresponding author: a firstname.lastname@example.org
Published online: 16 April 2005
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.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.23.-k – Electronic structure of disordered solids
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005